N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 218216
• Molecular Formular: C23H29N5O4S
• Molecular Mass: 471.57246
• Monoisotopic Mass: 471.19402543
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc2c(OCO2)cc1)CCSC)CC3
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N5O4S/c1-33-11-5-17(27-21(29)15-2-3-18-19(12-15)32-14-31-18)22(30)28-9-6-23(7-10-28)20-16(4-8-26-23)24-13-25-20/h2-3,12-13,17,26H,4-11,14H2,1H3,(H,24,25)(H,27,29)/t17-/m0/s1
• InChIKey: JOQLYPKTYMZWDF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164274126
• PubChem CID: 16408193

CALCULATED PROPERTIES

• Acid pKa: 12.951587
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1178029
• LogD (pH = 7.4): -0.560085
• Log P: 0.2999496
• Molar Refractivity: 125.6217 cm^3
• Polarizability: 48.43841 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds