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

• ChemBase ID: 226879
• Molecular Formular: C17H26N4OS
• Molecular Mass: 334.47954
• Monoisotopic Mass: 334.18273247
• SMILES: c1(nc(sc1)NC1CC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1csc(n1)NC1CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4OS/c22-16(14-11-23-17(20-14)19-13-6-7-13)18-10-12-4-3-9-21-8-2-1-5-15(12)21/h11-13,15H,1-10H2,(H,18,22)(H,19,20)/t12-,15+/m0/s1
• InChIKey: CFLVVFOERBAJJH-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282789
• PubChem CID: 71754027

CALCULATED PROPERTIES

• Acid pKa: 14.499682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1876686
• LogD (pH = 7.4): 0.2082531
• Log P: 2.1538947
• Molar Refractivity: 93.7303 cm^3
• Polarizability: 35.382225 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds