5-cyclopropyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 490798
• Molecular Formular: C13H12N4OS2
• Molecular Mass: 304.39058
• Monoisotopic Mass: 304.04525302
• SMILES: o1c(nnc1NCc1nc(sc1)c1sccc1)C1CC1
• Canonical SMILES: c1csc(c1)c1scc(n1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H12N4OS2/c1-2-10(19-5-1)12-15-9(7-20-12)6-14-13-17-16-11(18-13)8-3-4-8/h1-2,5,7-8H,3-4,6H2,(H,14,17)
• InChIKey: UXCJNSYOMPJHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.72736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2811794
• LogD (pH = 7.4): 2.279293
• Log P: 2.2812307
• Molar Refractivity: 89.7809 cm^3
• Polarizability: 29.525051 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.57
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5