5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 685984
• Molecular Formular: C9H7N5OS3
• Molecular Mass: 297.37978
• Monoisotopic Mass: 296.98127287
• SMILES: c1(nc(on1)CSc1sc(nn1)N)c1sccc1
• Canonical SMILES: Nc1nnc(s1)SCc1onc(n1)c1cccs1
• InChI: InChI=1S/C9H7N5OS3/c10-8-12-13-9(18-8)17-4-6-11-7(14-15-6)5-2-1-3-16-5/h1-3H,4H2,(H2,10,12)
• InChIKey: MEZOOMWDTHJKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-({[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1181507
• LogD (pH = 7.4): 2.1181524
• Log P: 2.1181524
• Molar Refractivity: 84.7994 cm^3
• Polarizability: 27.106775 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.34
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 4