1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C26H26F3N5O3S — CID 123819600

About 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 123819600) has the molecular formula C26H26F3N5O3S and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 123819600
• Molecular Formula: C26H26F3N5O3S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CC(=O)c1ccccc1C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)NO1
• InChI: InChI=1S/C26H26F3N5O3S/c1-15-11-23(26(27,28)29)31-34(15)13-24(36)33-9-7-17(8-10-33)25-30-21(14-38-25)20-12-22(37-32-20)19-6-4-3-5-18(19)16(2)35/h3-6,11-12,14,17,22,32H,7-10,13H2,1-2H3
• InChIKey: BIKYIJQWRDFGLO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 123819600) is 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)c1ccccc1C1C=C(c2csc(C3CCN(C(=O)Cn4nc(C(F)(F)F)cc4C)CC3)n2)NO1.

What is the InChIKey of 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is BIKYIJQWRDFGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O3S/c1-15-11-23(26(27,28)29)31-34(15)13-24(36)33-9-7-17(8-10-33)25-30-21(14-38-25)20-12-22(37-32-20)19-6-4-3-5-18(19)16(2)35/h3-6,11-12,14,17,22,32H,7-10,13H2,1-2H3.

What are the key properties of 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 545.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2-acetylphenyl)-2,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 123819600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).