N-[5-(4-benzylpiperazine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

• ChemBase ID: 649836
• Molecular Formular: C24H24N4O3S2
• Molecular Mass: 480.60236
• Monoisotopic Mass: 480.12898265
• SMILES: c12c(nc(s1)NC(=O)c1sccc1)CC(C(=O)N1CCN(Cc3ccccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccs1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O3S2/c29-19-14-17(13-18-21(19)33-24(25-18)26-22(30)20-7-4-12-32-20)23(31)28-10-8-27(9-11-28)15-16-5-2-1-3-6-16/h1-7,12,17H,8-11,13-15H2,(H,25,26,30)
• InChIKey: QRQXXERYXZKDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-benzylpiperazine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[5-(4-benzylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
• Synonyms: N-{5-[(4-benzyl-1-piperazinyl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1957939
• LogD (pH = 7.4): 3.0353744
• Log P: 3.0700357
• Molar Refractivity: 129.3103 cm^3
• Polarizability: 48.799877 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -3.83
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5