N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 513648
• Molecular Formular: C16H20FN5O2S
• Molecular Mass: 365.4257032
• Monoisotopic Mass: 365.13217413
• SMILES: s1c(nnc1CCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)N
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H20FN5O2S/c1-10-4-5-11(17)12(9-10)20-14(24)7-6-13(23)19-8-2-3-15-21-22-16(18)25-15/h4-5,9H,2-3,6-8H2,1H3,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: UQJVITILRLQUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.95482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0623552
• LogD (pH = 7.4): 1.0623478
• Log P: 1.0623593
• Molar Refractivity: 96.6897 cm^3
• Polarizability: 34.833366 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -2.3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8