2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-propylacetamide

• ChemBase ID: 344191
• Molecular Formular: C14H17FN4OS2
• Molecular Mass: 340.4393832
• Monoisotopic Mass: 340.0827814
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1ccc(F)cc1)CCC
• Canonical SMILES: CCCN(C(=O)CSc1nnc(s1)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H17FN4OS2/c1-2-7-19(8-10-3-5-11(15)6-4-10)12(20)9-21-14-18-17-13(16)22-14/h3-6H,2,7-9H2,1H3,(H2,16,17)
• InChIKey: BJFXXQOGQKINAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-propylacetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]-N-propylacetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(4-fluorobenzyl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4696457
• LogD (pH = 7.4): 2.4696474
• Log P: 2.4696474
• Molar Refractivity: 89.7445 cm^3
• Polarizability: 33.049477 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.49
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 7