N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 220578
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C23H31N3O3S/c1-15-21(30-23(25-15)16-9-10-19(28-2)20(13-16)29-3)22(27)24-14-17-7-6-12-26-11-5-4-8-18(17)26/h9-10,13,17-18H,4-8,11-12,14H2,1-3H3,(H,24,27)/t17-,18+/m0/s1
• InChIKey: YOWOTYHUUSTJRO-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

Database IDs

• PubChem SID: 164276488
• PubChem CID: 42506578

CALCULATED PROPERTIES

• Acid pKa: 14.125612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22728534
• LogD (pH = 7.4): 1.1591321
• Log P: 3.118689
• Molar Refractivity: 129.6276 cm^3
• Polarizability: 46.512466 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds