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Pipazethate

July 24, 2017
Common Name

Pipazethate Description

Pipazethate is only found in individuals that have used or taken this drug.It is a non-narcotic oral antitussive agent. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source PipazetateKegg Pipazetic acidGenerator Pipazethic acidGenerator LenopectMeSH SelvigonMeSH TheratussMeSH Pipazethate monohydrochlorideMeSH 10H-pyrido(3,2-b)(1,4)-Benzothiadiazine-10- carboxylic acid 2-(2-piperidinoethoxy)ethyl ester D 254MeSH Pipazetate hydrochlorideMeSH

Chemical Formlia

C21H25N3O3S Average Molecliar Weight

399.507 Monoisotopic Molecliar Weight

399.161662371 IUPAC Name

2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate Traditional Name

pipazethate CAS Registry Number

2167-85-3 SMILES

O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2

InChI Identifier

InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2

InChI Key

DTVJXCOMJLLMAK-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as diarylthioethers. These are organoslifur compounds containing a thioether group that is substituted by two aryl groups. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoslifur compounds Sub Class

Thioethers Direct Parent

Diarylthioethers Alternative Parents

  • Benzothiazines
  • Pyridines and derivatives
  • Piperidines
  • 1,4-thiazines
  • Imidolactams
  • Benzenoids
  • Heteroaromatic compounds
  • Carbamate esters
  • Trialkylamines
  • Organic carbonic acids and derivatives
  • Azacyclic compounds
  • Dialkyl ethers
  • Carbonyl compounds
  • Hydrocarbon derivatives
  • Organic oxides
  • Organopnictogen compounds

    • Substituents

  • Diarylthioether
  • Benzothiazine
  • Para-thiazine
  • Piperidine
  • Pyridine
  • Imidolactam
  • Benzenoid
  • Heteroaromatic compound
  • Carbamic acid ester
  • Carbonic acid derivative
  • Tertiary amine
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Antitussive Agents

    • Application

  • Pharmaceutical

    • Cellliar locations

  • Membrane (predicted from logP)

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.042 mg/mLALOGPS logP3.4ALOGPS logP3.77ChemAxon logS-4ALOGPS pKa (Strongest Basic)8.96ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count5ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area54.9 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity111.43 m3·mol-1ChemAxon Polarizability42.86 Å3ChemAxon Number of Rings4ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Membrane (predicted from logP)

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB08796

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB08796

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB08796 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    21046 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Pipazetate NuGOwiki Link

    HMDB15686 Metagene Link

    HMDB15686 METLIN ID

    Not Available PubChem Compound

    22425 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: CEP-37441

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    PMID: 15852036

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