N-{7-oxo-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}thiophene-2-carboxamide

• ChemBase ID: 680465
• Molecular Formular: C23H23N5O3S2
• Molecular Mass: 481.59042
• Monoisotopic Mass: 481.12423162
• SMILES: c12c(nc(s1)NC(=O)c1sccc1)CC(C(=O)N1CCN(Cc3ncccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccs1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H23N5O3S2/c29-18-13-15(12-17-20(18)33-23(25-17)26-21(30)19-5-3-11-32-19)22(31)28-9-7-27(8-10-28)14-16-4-1-2-6-24-16/h1-6,11,15H,7-10,12-14H2,(H,25,26,30)
• InChIKey: SLUMWUDCMPMSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.308966
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8234272
• LogD (pH = 7.4): 1.9317447
• Log P: 1.9338351
• Molar Refractivity: 126.6312 cm^3
• Polarizability: 47.933872 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -3.36
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5