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

• ChemBase ID: 463459
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2nonc2C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)Cc1nonc1C
• InChI: InChI=1S/C17H20N6O2S/c1-12-15(21-25-20-12)8-16(24)22-5-2-13(3-6-22)17-18-4-7-23(17)9-14-10-26-11-19-14/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3
• InChIKey: SQCIWHMHURPXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.33487907
• LogD (pH = 7.4): 0.29278708
• Log P: 0.32018015
• Molar Refractivity: 96.9585 cm^3
• Polarizability: 36.220627 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: -0.43
• LOG S: -2.86
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5