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

• ChemBase ID: 568686
• Molecular Formular: C12H11N5OS3
• Molecular Mass: 337.44364
• Monoisotopic Mass: 337.012573
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C12H11N5OS3/c13-12-17-16-9(21-12)3-4-14-10(18)7-6-20-11(15-7)8-2-1-5-19-8/h1-2,5-6H,3-4H2,(H2,13,17)(H,14,18)
• InChIKey: PIZUKJLCENJMOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5591421
• LogD (pH = 7.4): 1.5591459
• Log P: 1.559146
• Molar Refractivity: 95.0049 cm^3
• Polarizability: 31.3757 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.87
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5