N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 221182
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N3O3S/c1-28-20-9-8-16(12-21(20)29-2)23-25-18(15-30-23)13-22(27)24-14-17-6-5-11-26-10-4-3-7-19(17)26/h8-9,12,15,17,19H,3-7,10-11,13-14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
• InChIKey: CIGXKYOEWKEYLD-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

Database IDs

• PubChem SID: 164277092
• PubChem CID: 42507313

CALCULATED PROPERTIES

• Acid pKa: 15.191741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15248314
• LogD (pH = 7.4): 1.1672506
• Log P: 3.2208953
• Molar Refractivity: 128.9314 cm^3
• Polarizability: 46.78957 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds