4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazine-1-sulfonamide

• ChemBase ID: 618295
• Molecular Formular: C12H14N4O3S3
• Molecular Mass: 358.45956
• Monoisotopic Mass: 358.02280333
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C12H14N4O3S3/c13-22(18,19)16-5-3-15(4-6-16)12(17)9-8-21-11(14-9)10-2-1-7-20-10/h1-2,7-8H,3-6H2,(H2,13,18,19)
• InChIKey: GDXGEHHJJGSZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazine-1-sulfonamide
• Synonyms: 4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23079742
• LogD (pH = 7.4): 0.23076107
• Log P: 0.23079796
• Molar Refractivity: 94.4547 cm^3
• Polarizability: 33.53895 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.11
• LOG S: -2.18
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 2