N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

• ChemBase ID: 221875
• Molecular Formular: C24H33N3O4S
• Molecular Mass: 459.60152
• Monoisotopic Mass: 459.21917755
• SMILES: c1(nc(CC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cs1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1scc(n1)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O4S/c1-29-20-11-17(12-21(30-2)23(20)31-3)24-26-18(15-32-24)13-22(28)25-14-16-7-6-10-27-9-5-4-8-19(16)27/h11-12,15-16,19H,4-10,13-14H2,1-3H3,(H,25,28)/t16-,19+/m0/s1
• InChIKey: XYUGVKPEXJHYJG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

Database IDs

• PubChem SID: 164277785
• PubChem CID: 29148477

CALCULATED PROPERTIES

• Acid pKa: 14.994091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.31014004
• LogD (pH = 7.4): 1.0095797
• Log P: 3.0632238
• Molar Refractivity: 135.3946 cm^3
• Polarizability: 49.319313 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds