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

• ChemBase ID: 194086
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)NC(=S)N2CCCCC2c2cccnc2)ccc1OC
• InChI: InChI=1S/C22H25N3O3S/c1-27-19-10-8-16(14-20(19)28-2)9-11-21(26)24-22(29)25-13-4-3-7-18(25)17-6-5-12-23-15-17/h5-6,8-12,14-15,18H,3-4,7,13H2,1-2H3,(H,24,26,29)/b11-9+
• InChIKey: VUODTCXAQAYOPM-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249996
• PubChem CID: 5897165

CALCULATED PROPERTIES

• Acid pKa: 9.883953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3543744
• LogD (pH = 7.4): 3.4206595
• Log P: 3.4230194
• Molar Refractivity: 118.1033 cm^3
• Polarizability: 45.51649 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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