2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(2-hydroxyphenyl)propyl]acetamide

• ChemBase ID: 588165
• Molecular Formular: C13H16N4O2S2
• Molecular Mass: 324.42174
• Monoisotopic Mass: 324.07146777
• SMILES: s1c(nnc1N)SCC(=O)NCCCc1c(O)cccc1
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCc1ccccc1O
• InChI: InChI=1S/C13H16N4O2S2/c14-12-16-17-13(21-12)20-8-11(19)15-7-3-5-9-4-1-2-6-10(9)18/h1-2,4,6,18H,3,5,7-8H2,(H2,14,16)(H,15,19)
• InChIKey: DWUNTWNXAFAIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.370031
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6535437
• LogD (pH = 7.4): 1.6490027
• Log P: 1.6536037
• Molar Refractivity: 86.6957 cm^3
• Polarizability: 32.131664 Å^3
• Polar Surface Area: 101.13 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: 0.54
• LOG S: -1.45
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 7