2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 783513
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cc2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cc1nonc1C
• InChI: InChI=1S/C17H20N6O2S/c1-12-15(21-25-20-12)7-16(24)22-5-2-3-13(8-22)17-18-4-6-23(17)9-14-10-26-11-19-14/h4,6,10-11,13H,2-3,5,7-9H2,1H3
• InChIKey: WDYPVTLZXQHQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16496964
• LogD (pH = 7.4): 0.4502575
• Log P: 0.4760876
• Molar Refractivity: 96.8045 cm^3
• Polarizability: 36.220543 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.39
• LOG S: -2.89
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5