N-[2-(pyridin-3-yl)piperidine-1-carbothioyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 194204
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: C(=S)(N1C(c2cnccc2)CCCC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N3O3S/c23-18(13-6-7-16-17(10-13)25-12-24-16)21-19(26)22-9-2-1-5-15(22)14-4-3-8-20-11-14/h3-4,6-8,10-11,15H,1-2,5,9,12H2,(H,21,23,26)
• InChIKey: FCWCKQVKCUJBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250114
• PubChem CID: 2962672

CALCULATED PROPERTIES

• Acid pKa: 13.8729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.78771
• LogD (pH = 7.4): 2.855384
• Log P: 2.856338
• Molar Refractivity: 101.1981 cm^3
• Polarizability: 39.213863 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds