N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 388414
• Molecular Formular: C15H16N6O2S
• Molecular Mass: 344.39154
• Monoisotopic Mass: 344.10554478
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2c3nsnc3ccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Nc1cccc2c1nsn2
• InChI: InChI=1S/C15H16N6O2S/c1-9-16-14(23-18-9)12-7-2-3-8-21(12)15(22)17-10-5-4-6-11-13(10)20-24-19-11/h4-6,12H,2-3,7-8H2,1H3,(H,17,22)
• InChIKey: GTGXJYGZLYSEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: N-2,1,3-benzothiadiazol-4-yl-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8307605
• LogD (pH = 7.4): 2.830718
• Log P: 2.8307612
• Molar Refractivity: 90.9409 cm^3
• Polarizability: 33.980247 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -2.39
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 2