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

• ChemBase ID: 220727
• Molecular Formular: C21H26FN3OS
• Molecular Mass: 387.5140432
• Monoisotopic Mass: 387.17806169
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1csc(n1)c1ccc(cc1)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H26FN3OS/c22-17-8-6-15(7-9-17)21-24-18(14-27-21)12-20(26)23-13-16-4-3-11-25-10-2-1-5-19(16)25/h6-9,14,16,19H,1-5,10-13H2,(H,23,26)/t16-,19+/m0/s1
• InChIKey: LWRUYEAZPSHWLD-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276637
• PubChem CID: 42506758

CALCULATED PROPERTIES

• Acid pKa: 14.9776945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.305555
• LogD (pH = 7.4): 1.625295
• Log P: 3.6789396
• Molar Refractivity: 116.2214 cm^3
• Polarizability: 41.40707 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