N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 559234
• Molecular Formular: C12H10N4OS3
• Molecular Mass: 322.429
• Monoisotopic Mass: 322.00167396
• SMILES: n1c(scc1CN(C(=O)c1nsnc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1nsnc1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C12H10N4OS3/c1-16(12(17)9-5-13-20-15-9)6-8-7-19-11(14-8)10-3-2-4-18-10/h2-5,7H,6H2,1H3
• InChIKey: RHTLQFBAALEWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3061702
• LogD (pH = 7.4): 2.306196
• Log P: 2.3061962
• Molar Refractivity: 90.6243 cm^3
• Polarizability: 30.240644 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.79
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4