2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase ID: 401386
• Molecular Formular: C13H16N4O2S2
• Molecular Mass: 324.42174
• Monoisotopic Mass: 324.07146777
• SMILES: s1c(nnc1C)SCC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C13H16N4O2S2/c1-9(19-11-4-3-5-14-7-11)6-15-12(18)8-20-13-17-16-10(2)21-13/h3-5,7,9H,6,8H2,1-2H3,(H,15,18)
• InChIKey: KIQUFXIAXVYLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• Synonyms: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(pyridin-3-yloxy)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54233474
• LogD (pH = 7.4): 0.6092175
• Log P: 0.61015886
• Molar Refractivity: 83.8273 cm^3
• Polarizability: 31.94544 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.68
• LOG S: -2.15
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7