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

• ChemBase ID: 220584
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: n1c(CC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H25N3OS/c1-12-18-14(11-21-12)9-16(20)17-10-13-5-4-8-19-7-3-2-6-15(13)19/h11,13,15H,2-10H2,1H3,(H,17,20)/t13-,15+/m0/s1
• InChIKey: GJWGDOVQSNDZNN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276494
• PubChem CID: 42506583

CALCULATED PROPERTIES

• Acid pKa: 15.519016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7400521
• LogD (pH = 7.4): -0.41912755
• Log P: 1.6345322
• Molar Refractivity: 85.3441 cm^3
• Polarizability: 33.242172 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