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

• ChemBase ID: 522814
• Molecular Formular: C9H12N4OS2
• Molecular Mass: 256.34778
• Monoisotopic Mass: 256.04525302
• SMILES: o1c(nnc1C)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNc1nnc(o1)C
• InChI: InChI=1S/C9H12N4OS2/c1-6-12-13-9(14-6)10-3-7-4-16-8(11-7)5-15-2/h4H,3,5H2,1-2H3,(H,10,13)
• InChIKey: BGMWWVPKAQJTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.90545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43608883
• LogD (pH = 7.4): 0.43486825
• Log P: 0.43615556
• Molar Refractivity: 67.3111 cm^3
• Polarizability: 24.392132 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: 0.9
• LOG S: -1.73
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 5