3,5-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

• ChemBase ID: 194526
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NC(=S)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-25-16-10-15(11-17(12-16)26-2)19(24)22-20(27)23-9-4-3-7-18(23)14-6-5-8-21-13-14/h5-6,8,10-13,18H,3-4,7,9H2,1-2H3,(H,22,24,27)
• InChIKey: LSNOHYQIJSBYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]benzamide

Database IDs

• PubChem SID: 164250436
• PubChem CID: 3808385

CALCULATED PROPERTIES

• Acid pKa: 13.703131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.849134
• LogD (pH = 7.4): 2.916808
• Log P: 2.917762
• Molar Refractivity: 108.3576 cm^3
• Polarizability: 41.782383 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds