N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 441754
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: n1c(csc1C)CNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NCc1csc(n1)C
• InChI: InChI=1S/C11H12N2OS2/c1-8-13-10(7-16-8)5-12-11(14)4-9-2-3-15-6-9/h2-3,6-7H,4-5H2,1H3,(H,12,14)
• InChIKey: MYRCDBJGHLEFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6584635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3949776
• LogD (pH = 7.4): 1.3959593
• Log P: 1.395972
• Molar Refractivity: 64.9298 cm^3
• Polarizability: 24.885132 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.92
• LOG S: -1.83
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4