N-[2-fluoro-5-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide

• ChemBase ID: 403488
• Molecular Formular: C16H20FN5O2S
• Molecular Mass: 365.4257032
• Monoisotopic Mass: 365.13217413
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(NC(=O)C(C)C)c(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H20FN5O2S/c1-9(2)15(23)20-13-8-11(4-5-12(13)17)19-16(24)18-7-6-14-22-21-10(3)25-14/h4-5,8-9H,6-7H2,1-3H3,(H,20,23)(H2,18,19,24)
• InChIKey: IAECERSYIRQCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-fluoro-5-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]-2-methylpropanamide
• Synonyms: N-{2-fluoro-5-[({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.657781
• LogD (pH = 7.4): 1.6577657
• Log P: 1.6577842
• Molar Refractivity: 97.1861 cm^3
• Polarizability: 34.8195 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.35
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6