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

• ChemBase ID: 620665
• Molecular Formular: C14H14N4OS3
• Molecular Mass: 350.48216
• Monoisotopic Mass: 350.03297409
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H14N4OS3/c1-8(2)12-11(22-18-17-12)6-15-13(19)9-7-21-14(16-9)10-4-3-5-20-10/h3-5,7-8H,6H2,1-2H3,(H,15,19)
• InChIKey: AVPJXHBVDKYHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7146652
• LogD (pH = 7.4): 3.714666
• Log P: 3.7146661
• Molar Refractivity: 99.3486 cm^3
• Polarizability: 33.802418 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: 3.48
• LOG S: -4.73
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5