3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea

• ChemBase ID: 364898
• Molecular Formular: C15H19FN4O3S2
• Molecular Mass: 386.4647632
• Monoisotopic Mass: 386.08826071
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCc2sc(nc2CC)C)c(cc1)F)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1cc(ccc1F)NS(=O)(=O)C)C
• InChI: InChI=1S/C15H19FN4O3S2/c1-4-12-14(24-9(2)18-12)8-17-15(21)19-13-7-10(5-6-11(13)16)20-25(3,22)23/h5-7,20H,4,8H2,1-3H3,(H2,17,19,21)
• InChIKey: KWZVTWMANSNRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• IUPAC Traditional name: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(2-fluoro-5-methanesulfonamidophenyl)urea
• Synonyms: N-{3-[({[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683066
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0862134
• LogD (pH = 7.4): 1.0855845
• Log P: 1.0876039
• Molar Refractivity: 94.6582 cm^3
• Polarizability: 36.068024 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.79
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5