1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 589576
• Molecular Formular: C16H18N6OS2
• Molecular Mass: 374.48372
• Monoisotopic Mass: 374.09835123
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N6OS2/c1-11-17-15(20-19-11)24-10-14(23)21-6-8-22(9-7-21)16-18-12-4-2-3-5-13(12)25-16/h2-5H,6-10H2,1H3,(H,17,19,20)
• InChIKey: NWUJPHOMFAWZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 2-(4-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-piperazinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9576159
• LogD (pH = 7.4): 2.9097037
• Log P: 2.9587383
• Molar Refractivity: 100.7165 cm^3
• Polarizability: 38.651543 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.4
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4