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

• ChemBase ID: 227107
• Molecular Formular: C21H26ClN3OS
• Molecular Mass: 403.96864
• Monoisotopic Mass: 403.14851115
• SMILES: c1(nc(CC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cs1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1Cl)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H26ClN3OS/c22-18-8-2-1-7-17(18)21-24-16(14-27-21)12-20(26)23-13-15-6-5-11-25-10-4-3-9-19(15)25/h1-2,7-8,14-15,19H,3-6,9-13H2,(H,23,26)/t15-,19+/m0/s1
• InChIKey: PQNRJMJROSCHRA-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283017
• PubChem CID: 71754244

CALCULATED PROPERTIES

• Acid pKa: 14.989332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.766964
• LogD (pH = 7.4): 2.0866387
• Log P: 4.1402826
• Molar Refractivity: 120.8098 cm^3
• Polarizability: 43.63384 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds