2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 540176
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2c3nsnc3ccc2)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C15H16N6OS2/c16-14(22)12-9-23-15(17-12)21-6-4-20(5-7-21)8-10-2-1-3-11-13(10)19-24-18-11/h1-3,9H,4-8H2,(H2,16,22)
• InChIKey: OBWYUHPTSGFMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.214373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3283224
• LogD (pH = 7.4): 2.3236082
• Log P: 2.3760448
• Molar Refractivity: 95.0198 cm^3
• Polarizability: 36.187027 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.16
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 4