N-(2,1,3-benzothiadiazol-4-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase ID: 363236
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2c3nsnc3ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1cccc2c1nsn2
• InChI: InChI=1S/C17H20N6O2S/c1-10(2)15-19-16(25-20-15)11-5-4-8-23(9-11)17(24)18-12-6-3-7-13-14(12)22-26-21-13/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,18,24)
• InChIKey: MKCSGMFCDBNYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.726129
• LogD (pH = 7.4): 3.726091
• Log P: 3.7261295
• Molar Refractivity: 100.3983 cm^3
• Polarizability: 37.6436 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -3.32
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 3