N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)thiophene-3-carboxamide

• ChemBase ID: 227601
• Molecular Formular: C22H27N3O2S
• Molecular Mass: 397.53368
• Monoisotopic Mass: 397.18239812
• SMILES: c1(C(=O)Nc2ccc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)cscc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1cscc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27N3O2S/c26-21(23-14-17-4-3-12-25-11-2-1-5-20(17)25)16-6-8-19(9-7-16)24-22(27)18-10-13-28-15-18/h6-10,13,15,17,20H,1-5,11-12,14H2,(H,23,26)(H,24,27)/t17-,20+/m0/s1
• InChIKey: VQBMRZAAZJEDCM-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)thiophene-3-carboxamide

Database IDs

• PubChem SID: 164283511
• PubChem CID: 71754726

CALCULATED PROPERTIES

• Acid pKa: 10.984173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.008855856
• LogD (pH = 7.4): 1.3250496
• Log P: 3.2107515
• Molar Refractivity: 114.6549 cm^3
• Polarizability: 42.920666 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds