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

• ChemBase ID: 336003
• Molecular Formular: C23H32N4O4S
• Molecular Mass: 460.58958
• Monoisotopic Mass: 460.21442652
• SMILES: c12c(nc(s1)NC(=O)CCC1CCCCC1)CC(C(=O)N1CCN(C(=O)C)CC1)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCN(CC1)C(=O)C)CCC1CCCCC1
• InChI: InChI=1S/C23H32N4O4S/c1-15(28)26-9-11-27(12-10-26)22(31)17-13-18-21(19(29)14-17)32-23(24-18)25-20(30)8-7-16-5-3-2-4-6-16/h16-17H,2-14H2,1H3,(H,24,25,30)
• InChIKey: BJTDTASQJOYAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.673306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5520706
• LogD (pH = 7.4): 1.5518535
• Log P: 1.5520735
• Molar Refractivity: 121.7868 cm^3
• Polarizability: 46.536945 Å^3
• Polar Surface Area: 99.68 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: 2.63
• LOG S: -3.58
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 5