5-tert-butyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 629720
• Molecular Formular: C13H20N4OS2
• Molecular Mass: 312.4541
• Monoisotopic Mass: 312.10785328
• SMILES: o1c(nnc1NCCc1nc(sc1)CSC)C(C)(C)C
• Canonical SMILES: CSCc1scc(n1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H20N4OS2/c1-13(2,3)11-16-17-12(18-11)14-6-5-9-7-20-10(15-9)8-19-4/h7H,5-6,8H2,1-4H3,(H,14,17)
• InChIKey: GKYRKLWCSHXFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.806196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4725618
• LogD (pH = 7.4): 2.4726868
• Log P: 2.4727046
• Molar Refractivity: 85.7129 cm^3
• Polarizability: 31.625977 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -3.98
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 7