2-cyclohexyl-N-{5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}acetamide

• ChemBase ID: 575017
• Molecular Formular: C25H30N4O5S
• Molecular Mass: 498.5945
• Monoisotopic Mass: 498.19369108
• SMILES: c12c(nc(s1)NC(=O)CC1CCCCC1)CC(C(=O)N1CCN(C(=O)c3occc3)CC1)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)C(=O)c1ccco1)CC1CCCCC1
• InChI: InChI=1S/C25H30N4O5S/c30-19-15-17(23(32)28-8-10-29(11-9-28)24(33)20-7-4-12-34-20)14-18-22(19)35-25(26-18)27-21(31)13-16-5-2-1-3-6-16/h4,7,12,16-17H,1-3,5-6,8-11,13-15H2,(H,26,27,31)
• InChIKey: BIKMKUKYMMXYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.67054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.021923
• LogD (pH = 7.4): 2.0217047
• Log P: 2.021926
• Molar Refractivity: 130.2472 cm^3
• Polarizability: 49.148228 Å^3
• Polar Surface Area: 112.82 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: 2.86
• LOG S: -4.97
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 5