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

• ChemBase ID: 646381
• Molecular Formular: C15H18FN5O2S2
• Molecular Mass: 383.4641232
• Monoisotopic Mass: 383.08859506
• SMILES: s1c(nnc1C)SCCNC(=O)Nc1cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCCSc1nnc(s1)C)F
• InChI: InChI=1S/C15H18FN5O2S2/c1-3-13(22)18-10-4-5-11(16)12(8-10)19-14(23)17-6-7-24-15-21-20-9(2)25-15/h4-5,8H,3,6-7H2,1-2H3,(H,18,22)(H2,17,19,23)
• InChIKey: GSIXOXVAXJRBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.408553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9346453
• LogD (pH = 7.4): 1.9346077
• Log P: 1.9346483
• Molar Refractivity: 100.497 cm^3
• Polarizability: 36.078087 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.83
• LOG S: -4.41
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7