(2E)-3-(4-chlorophenyl)-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide

• ChemBase ID: 194138
• Molecular Formular: C20H20ClN3OS
• Molecular Mass: 385.9103
• Monoisotopic Mass: 385.10156096
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)/C=C/c1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(=S)N1CCCCC1c1cccnc1)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClN3OS/c21-17-9-6-15(7-10-17)8-11-19(25)23-20(26)24-13-2-1-5-18(24)16-4-3-12-22-14-16/h3-4,6-12,14,18H,1-2,5,13H2,(H,23,25,26)/b11-8+
• InChIKey: WAGAWUSGBJADSG-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chlorophenyl)-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-chlorophenyl)-N-[(E)-2-(pyridin-3-yl)piperidine-1-carbothioyl]prop-2-enamide

Database IDs

• PubChem SID: 164250048
• PubChem CID: 5908266

CALCULATED PROPERTIES

• Acid pKa: 9.883984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2737617
• LogD (pH = 7.4): 4.340047
• Log P: 4.3424067
• Molar Refractivity: 109.9817 cm^3
• Polarizability: 42.341373 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds