2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide

• ChemBase ID: 524094
• Molecular Formular: C19H21FN4O3S
• Molecular Mass: 404.4584432
• Monoisotopic Mass: 404.13183977
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N(C(C(=O)NC)(C)C)C
• Canonical SMILES: CNC(=O)C(N(C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC)C)(C)C
• InChI: InChI=1S/C19H21FN4O3S/c1-19(2,17(26)21-3)23(4)16(25)14-10-28-18-22-13(9-24(14)18)11-6-7-15(27-5)12(20)8-11/h6-10H,1-5H3,(H,21,26)
• InChIKey: JWTMHWUUEPAHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}-N,2-dimethylpropanamide
• Synonyms: N-[1,1-dimethyl-2-(methylamino)-2-oxoethyl]-6-(3-fluoro-4-methoxyphenyl)-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.260998 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.986825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9240258
• LogD (pH = 7.4): 1.9255778
• Log P: 1.9255975
• Molar Refractivity: 115.7162 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.58