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

• ChemBase ID: 398112
• Molecular Formular: C17H18ClN3O2S
• Molecular Mass: 363.86172
• Monoisotopic Mass: 363.08082551
• SMILES: n12c(C(=O)NC(COC)CC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: COCC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C17H18ClN3O2S/c1-3-13(9-23-2)19-16(22)15-10-24-17-20-14(8-21(15)17)11-4-6-12(18)7-5-11/h4-8,10,13H,3,9H2,1-2H3,(H,19,22)
• InChIKey: YMLBWXFMDYHBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)-N-(1-methoxybutan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(4-chlorophenyl)-N-(1-methoxybutan-2-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(4-chlorophenyl)-N-[1-(methoxymethyl)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.315181
• LogD (pH = 7.4): 3.3167899
• Log P: 3.3168106
• Molar Refractivity: 106.9203 cm^3
• Polarizability: 37.543957 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -5.34
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4