6-(2,5-dimethylphenyl)-N-[1-(pyridin-3-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 372882
• Molecular Formular: C22H22N4OS
• Molecular Mass: 390.50128
• Monoisotopic Mass: 390.15143234
• SMILES: n12c(C(=O)NC(Cc3cnccc3)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)Cc1cccnc1
• InChI: InChI=1S/C22H22N4OS/c1-14-6-7-15(2)18(9-14)19-12-26-20(13-28-22(26)25-19)21(27)24-16(3)10-17-5-4-8-23-11-17/h4-9,11-13,16H,10H2,1-3H3,(H,24,27)
• InChIKey: NSEBTSHOOZMZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylphenyl)-N-[1-(pyridin-3-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(2,5-dimethylphenyl)-N-[1-(pyridin-3-yl)propan-2-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(2,5-dimethylphenyl)-N-[1-methyl-2-(3-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9673705
• LogD (pH = 7.4): 4.058203
• Log P: 4.0595236
• Molar Refractivity: 123.8411 cm^3
• Polarizability: 43.512733 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -6.64
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5