3-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 318446
• Molecular Formular: C16H18ClN3O2S2
• Molecular Mass: 383.91602
• Monoisotopic Mass: 383.05289651
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NC2CS(=O)(=O)C=C2)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H18ClN3O2S2/c17-11-1-2-14-15(9-11)23-16(19-14)20-6-3-12(4-7-20)18-13-5-8-24(21,22)10-13/h1-2,5,8-9,12-13,18H,3-4,6-7,10H2
• InChIKey: KTCSOXIIFSDJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.099307165
• LogD (pH = 7.4): 1.6265731
• Log P: 2.249817
• Molar Refractivity: 96.4529 cm^3
• Polarizability: 39.21576 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.37
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3