N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 782572
• Molecular Formular: C13H19N5OS2
• Molecular Mass: 325.45286
• Monoisotopic Mass: 325.10310225
• SMILES: s1c(nnc1C)SCC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C13H19N5OS2/c1-3-11-14-6-8-18(11)7-4-5-15-12(19)9-20-13-17-16-10(2)21-13/h6,8H,3-5,7,9H2,1-2H3,(H,15,19)
• InChIKey: MHPAMBPGEDHMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43678084
• LogD (pH = 7.4): 0.3596688
• Log P: 0.5576939
• Molar Refractivity: 86.8867 cm^3
• Polarizability: 32.574337 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.05
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8