N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 469106
• Molecular Formular: C13H12N4OS3
• Molecular Mass: 336.45558
• Monoisotopic Mass: 336.01732402
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C13H12N4OS3/c1-2-10-16-17-11(21-10)6-14-12(18)8-7-20-13(15-8)9-4-3-5-19-9/h3-5,7H,2,6H2,1H3,(H,14,18)
• InChIKey: MDHIVKSBHRHEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.290408
• LogD (pH = 7.4): 2.2904098
• Log P: 2.2904098
• Molar Refractivity: 95.1994 cm^3
• Polarizability: 31.96542 Å^3
• Polar Surface Area: 67.77 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: -3.34
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5