6-(2-methylphenyl)-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 403628
• Molecular Formular: C23H18N4OS
• Molecular Mass: 398.48022
• Monoisotopic Mass: 398.12013222
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: Cc1ccccc1c1nc2n(c1)c(cs2)C(=O)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H18N4OS/c1-15-5-2-3-7-18(15)20-13-27-21(14-29-23(27)26-20)22(28)25-12-16-8-9-19-17(11-16)6-4-10-24-19/h2-11,13-14H,12H2,1H3,(H,25,28)
• InChIKey: VYZLCGHVRJJFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylphenyl)-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2-methylphenyl)-N-(quinolin-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2-methylphenyl)-N-(6-quinolinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.178248
• LogD (pH = 7.4): 4.215694
• Log P: 4.216193
• Molar Refractivity: 125.7043 cm^3
• Polarizability: 45.607925 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -7.17
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4