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

• ChemBase ID: 220778
• Molecular Formular: C24H33N3OS
• Molecular Mass: 411.60332
• Monoisotopic Mass: 411.23443369
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Cc1csc(n1)c1ccc(cc1)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3OS/c1-17(2)18-8-10-19(11-9-18)24-26-21(16-29-24)14-23(28)25-15-20-6-5-13-27-12-4-3-7-22(20)27/h8-11,16-17,20,22H,3-7,12-15H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: DGLDJSARYPKABE-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276688
• PubChem CID: 42506832

CALCULATED PROPERTIES

• Acid pKa: 15.597747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4078616
• LogD (pH = 7.4): 2.7276022
• Log P: 4.7812467
• Molar Refractivity: 130.1958 cm^3
• Polarizability: 47.20502 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds