1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone

C₂₄H₂₀F₅N₅O₃S — CID 156739105

About 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone (PubChem CID 156739105) has the molecular formula C₂₄H₂₀F₅N₅O₃S and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone
• PubChem CID: 156739105
• Molecular Formula: C₂₄H₂₀F₅N₅O₃S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.12
• IUPAC Name: 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone
• SMILES: O=C(COc1nccnc1C(F)(F)F)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1
• InChI: InChI=1S/C24H20F5N5O3S/c25-14-2-1-3-15(26)20(14)18-10-16(33-37-18)17-12-38-23(32-17)13-4-8-34(9-5-13)19(35)11-36-22-21(24(27,28)29)30-6-7-31-22/h1-3,6-7,12-13,18H,4-5,8-11H2
• InChIKey: ZOCASMXUYPCMAG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 89.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone?

The IUPAC name of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone (CID 156739105) is 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone.

What is the SMILES notation for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone?

The canonical SMILES for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone is O=C(COc1nccnc1C(F)(F)F)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CC1.

What is the InChIKey of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone?

The InChIKey is ZOCASMXUYPCMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N5O3S/c25-14-2-1-3-15(26)20(14)18-10-16(33-37-18)17-12-38-23(32-17)13-4-8-34(9-5-13)19(35)11-36-22-21(24(27,28)29)30-6-7-31-22/h1-3,6-7,12-13,18H,4-5,8-11H2.

What are the key properties of 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone?

1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone has a molecular weight of 553.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazin-2-yl]oxyethanone is sourced from PubChem (CID 156739105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156739105 — identifiers, structure, computed properties (public domain)

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