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

• ChemBase ID: 460939
• Molecular Formular: C13H13N5OS3
• Molecular Mass: 351.47022
• Monoisotopic Mass: 351.02822306
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(c1sc(nn1)N)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1csc(n1)c1cccs1)(C)C
• InChI: InChI=1S/C13H13N5OS3/c1-13(2,11-17-18-12(14)22-11)16-9(19)7-6-21-10(15-7)8-4-3-5-20-8/h3-6H,1-2H3,(H2,14,18)(H,16,19)
• InChIKey: GHHCFVAAASKDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.439845
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3236609
• LogD (pH = 7.4): 2.3236282
• Log P: 2.3236635
• Molar Refractivity: 99.5127 cm^3
• Polarizability: 33.199417 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.42
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4