N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 535951
• Molecular Formular: C9H10N4O2S2
• Molecular Mass: 270.3313
• Monoisotopic Mass: 270.02451758
• SMILES: c1(nc(sc1)SC)C(=O)NCc1nnc(o1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C9H10N4O2S2/c1-5-12-13-7(15-5)3-10-8(14)6-4-17-9(11-6)16-2/h4H,3H2,1-2H3,(H,10,14)
• InChIKey: INHUFHSLKMWNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30681637
• LogD (pH = 7.4): 0.3068163
• Log P: 0.30681646
• Molar Refractivity: 66.4076 cm^3
• Polarizability: 24.364132 Å^3
• Polar Surface Area: 80.91 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: 0.12
• LOG S: -2.58
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 4