6-(4-chlorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 360533
• Molecular Formular: C20H24ClN3O2S
• Molecular Mass: 405.94146
• Monoisotopic Mass: 405.1277757
• SMILES: n12c(C(=O)NC(CCCC(O)(C)C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CCCC(O)(C)C
• InChI: InChI=1S/C20H24ClN3O2S/c1-13(5-4-10-20(2,3)26)22-18(25)17-12-27-19-23-16(11-24(17)19)14-6-8-15(21)9-7-14/h6-9,11-13,26H,4-5,10H2,1-3H3,(H,22,25)
• InChIKey: SOTDDTLICIBCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(4-chlorophenyl)-N-(6-hydroxy-6-methylheptan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(4-chlorophenyl)-N-(5-hydroxy-1,5-dimethylhexyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.868569
• LogD (pH = 7.4): 3.8701837
• Log P: 3.8702044
• Molar Refractivity: 120.8131 cm^3
• Polarizability: 42.985767 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.49
• LOG S: -7.01
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 7