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

• ChemBase ID: 220831
• Molecular Formular: C21H26FN3OS
• Molecular Mass: 387.5140432
• Monoisotopic Mass: 387.17806169
• SMILES: c1(sc(nc1C)c1c(F)cccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1sc(nc1C)c1ccccc1F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H26FN3OS/c1-14-19(27-21(24-14)16-8-2-3-9-17(16)22)20(26)23-13-15-7-6-12-25-11-5-4-10-18(15)25/h2-3,8-9,15,18H,4-7,10-13H2,1H3,(H,23,26)/t15-,18+/m0/s1
• InChIKey: YLTOHZVDYJFKAP-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276741
• PubChem CID: 42506896

CALCULATED PROPERTIES

• Acid pKa: 13.934312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23289919
• LogD (pH = 7.4): 1.6239564
• Log P: 3.5767336
• Molar Refractivity: 116.9176 cm^3
• Polarizability: 41.141903 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds