2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}acetamide

• ChemBase ID: 838496
• Molecular Formular: C16H18FN3O2S
• Molecular Mass: 335.3964232
• Monoisotopic Mass: 335.11037605
• SMILES: c1(sc(nc1C)C)CC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H18FN3O2S/c1-10-14(23-11(2)20-10)9-15(21)18-7-8-19-16(22)12-3-5-13(17)6-4-12/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XICLAJOPEXSXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}acetamide
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}acetamide
• Synonyms: N-(2-{[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]amino}ethyl)-4-fluorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.56
• LOG S: -2.98
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 86.3897 cm^3
• Polarizability: 32.38175 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.278745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0902531
• LogD (pH = 7.4): 1.09211
• Log P: 1.0921339