N-[5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-fluorobenzamide

• ChemBase ID: 499796
• Molecular Formular: C25H29FN4O3S
• Molecular Mass: 484.5861632
• Monoisotopic Mass: 484.19444003
• SMILES: c12c(nc(s1)NC(=O)c1cc(F)ccc1)CC(C(=O)N1CCN(CC1)C1CCCCC1)CC2=O
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H29FN4O3S/c26-18-6-4-5-16(13-18)23(32)28-25-27-20-14-17(15-21(31)22(20)34-25)24(33)30-11-9-29(10-12-30)19-7-2-1-3-8-19/h4-6,13,17,19H,1-3,7-12,14-15H2,(H,27,28,32)
• InChIKey: LBAMHTONWXSHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-fluorobenzamide
• IUPAC Traditional name: N-[5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
• Synonyms: N-{5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.044083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4451436
• LogD (pH = 7.4): 3.0552194
• Log P: 3.3746538
• Molar Refractivity: 129.0384 cm^3
• Polarizability: 48.70005 Å^3
• Polar Surface Area: 82.61 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: 3.89
• LOG S: -4.49
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4