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

• ChemBase ID: 194034
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N3O2S/c1-26-18-10-7-16(8-11-18)9-12-20(25)23-21(27)24-14-3-2-6-19(24)17-5-4-13-22-15-17/h4-5,7-13,15,19H,2-3,6,14H2,1H3,(H,23,25,27)/b12-9+
• InChIKey: JNYMMOPGOZCHNE-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249944
• PubChem CID: 5870023

CALCULATED PROPERTIES

• Acid pKa: 9.883987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5120456
• LogD (pH = 7.4): 3.5783308
• Log P: 3.5806909
• Molar Refractivity: 111.6401 cm^3
• Polarizability: 43.005272 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds