dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride

• ChemBase ID: 177078
• Molecular Formular: C16H20ClN3S
• Molecular Mass: 321.8681
• Monoisotopic Mass: 321.10664634
• SMILES: c1ccc2c(n1)N(c1c(S2)cccc1)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2Sc2c1nccc2)C.Cl
• InChI: InChI=1S/C16H19N3S.ClH/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;/h3-5,7-10H,6,11-12H2,1-2H3;1H
• InChIKey: CQJSAKJMCVSEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride
• IUPAC Traditional name: dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),3,5,7,11,13-hexaen-2-yl}propyl)amine hydrochloride
• Synonyms: N,N-Dimethyl-10H-pyrido[3,2-b][1,4]benzothiazine-10-propanamine Hydrochloride; AY 56031; Azacon; D 206; Dominal Hydrochloride; Prothipendyl Monohydrochloride; Tolnate; Prothipendyl Hydrochloride

Database IDs

• CAS Number: 1225-65-6
• PubChem SID: 164232988
• PubChem CID: 14669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.017119939
• LogD (pH = 7.4): 1.5119212
• Log P: 3.3077407
• Molar Refractivity: 87.1081 cm^3
• Polarizability: 33.22805 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P838850

A Phenothiazine (P318040) analog. Antipsychotic.

REFERENCES

• Sartorelli, A.C., et al.: Experientia, 21, 457 ( 1965),