N-(2-fluoro-4-methylphenyl)-2-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]formamido}acetamide

• ChemBase ID: 416839
• Molecular Formular: C15H17FN4O2S
• Molecular Mass: 336.3844832
• Monoisotopic Mass: 336.10562502
• SMILES: c1(c(nc(s1)NC)C)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: CNc1nc(c(s1)C(=O)NCC(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C15H17FN4O2S/c1-8-4-5-11(10(16)6-8)20-12(21)7-18-14(22)13-9(2)19-15(17-3)23-13/h4-6H,7H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: BPTMIRLEAZJUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-2-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]formamido}acetamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-2-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]formamido}acetamide
• Synonyms: N-{2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682291
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6954046
• LogD (pH = 7.4): 1.6955771
• Log P: 1.6956012
• Molar Refractivity: 88.9037 cm^3
• Polarizability: 31.729195 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.96
• LOG S: -2.47
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5