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

• ChemBase ID: 226818
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(nc(sc1)NCC(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(CNc1scc(n1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H30N4OS/c1-13(2)10-20-18-21-15(12-24-18)17(23)19-11-14-6-5-9-22-8-4-3-7-16(14)22/h12-14,16H,3-11H2,1-2H3,(H,19,23)(H,20,21)/t14-,16+/m0/s1
• InChIKey: QNWLFFXUMBKWOL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282728
• PubChem CID: 71753968

CALCULATED PROPERTIES

• Acid pKa: 14.624095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4089584
• LogD (pH = 7.4): 0.9869036
• Log P: 2.9326334
• Molar Refractivity: 100.2633 cm^3
• Polarizability: 37.941124 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds