N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide

• ChemBase ID: 194268
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)c1occc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)NC(=O)c1ccco1
• InChI: InChI=1S/C16H17N3O2S/c20-15(14-7-4-10-21-14)18-16(22)19-9-2-1-6-13(19)12-5-3-8-17-11-12/h3-5,7-8,10-11,13H,1-2,6,9H2,(H,18,20,22)
• InChIKey: WTFCQPFPKUZTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide

Database IDs

• PubChem SID: 164250178
• PubChem CID: 2962673

CALCULATED PROPERTIES

• Acid pKa: 14.138359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2247236
• LogD (pH = 7.4): 2.2923975
• Log P: 2.2933512
• Molar Refractivity: 87.8221 cm^3
• Polarizability: 33.621403 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds