N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide hydrochloride

• ChemBase ID: 102418
• Molecular Formular: C20H25ClN2OS
• Molecular Mass: 376.9433
• Monoisotopic Mass: 376.13761211
• SMILES: Cl.CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
• Canonical SMILES: CN(CCCSc1ccccc1NC(=O)/C=C/c1ccccc1)C.Cl
• InChI: InChI=1S/C20H24N2OS.ClH/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17;/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23);1H
• InChIKey: LXGJPDKYMJJWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide hydrochloride
• IUPAC Traditional name: N-(2-{[3-(dimethylamino)propyl]sulfanyl}phenyl)-3-phenylprop-2-enamide hydrochloride
• Synonyms: DPTC; 2'-(3-DIMETHYLAMINOPROPYLTHIO) CINNAMANILIDE HYDROCHLORIDE; N-[2-([3-(Dimethylamino)propyl]thio)phenyl]-3-phenyl-2-propenamide; CINANSERIN

Database IDs

• CAS Number: 1166-34-3
• PubChem SID: 162089596
• PubChem CID: 6433141

CALCULATED PROPERTIES

• Acid pKa: 13.419878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8784006
• LogD (pH = 7.4): 2.3586876
• Log P: 4.1734314
• Molar Refractivity: 107.0298 cm^3
• Polarizability: 40.300804 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C; -20°C

DETAILS

MP Biomedicals - 02101599

Hydrochloride
Serotonin Antagonist.
Light Sensitive.

MP Biomedicals - 02159758

A 5-HT antagonist.