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

• ChemBase ID: 472540
• Molecular Formular: C14H20N6O2S
• Molecular Mass: 336.4126
• Monoisotopic Mass: 336.13684491
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Nc2nc(ns2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1snc(n1)C
• InChI: InChI=1S/C14H20N6O2S/c1-8(2)11-16-12(22-18-11)10-5-4-6-20(7-10)14(21)17-13-15-9(3)19-23-13/h8,10H,4-7H2,1-3H3,(H,15,17,19,21)
• InChIKey: KEYIDHIUFGXQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.234151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0061088
• LogD (pH = 7.4): 3.0055087
• Log P: 3.0061226
• Molar Refractivity: 89.0353 cm^3
• Polarizability: 31.981195 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: 1.42
• LOG S: -2.86
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 3