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

C24H20BrF4N5O3S — CID 156739051

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

1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone (PubChem CID 156739051) has the molecular formula C24H20BrF4N5O3S and a molecular weight of 614.42 g/mol. Its IUPAC name is 1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone
• PubChem CID: 156739051
• Molecular Formula: C24H20BrF4N5O3S
• Molecular Weight: 614.42 g/mol
• Exact Mass: 613.04
• IUPAC Name: 1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone
• SMILES: O=C(COc1cncc(C(F)(F)F)n1)N1CCC(c2nc(C3=NOC(c4c(F)cccc4Br)C3)cs2)CC1
• InChI: InChI=1S/C24H20BrF4N5O3S/c25-14-2-1-3-15(26)22(14)18-8-16(33-37-18)17-12-38-23(31-17)13-4-6-34(7-5-13)21(35)11-36-20-10-30-9-19(32-20)24(27,28)29/h1-3,9-10,12-13,18H,4-8,11H2
• InChIKey: XOGLAELAWOJDPX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 89.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.42
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone (CID 156739051) is 1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone.

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

The canonical SMILES for 1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone is O=C(COc1cncc(C(F)(F)F)n1)N1CCC(c2nc(C3=NOC(c4c(F)cccc4Br)C3)cs2)CC1.

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

The InChIKey is XOGLAELAWOJDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF4N5O3S/c25-14-2-1-3-15(26)22(14)18-8-16(33-37-18)17-12-38-23(31-17)13-4-6-34(7-5-13)21(35)11-36-20-10-30-9-19(32-20)24(27,28)29/h1-3,9-10,12-13,18H,4-8,11H2.

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

1-[4-[4-[5-(2-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone has a molecular weight of 614.42 g/mol, XLogP of 5.50, 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-bromo-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[6-(trifluoromethyl)pyrazin-2-yl]oxyethanone is sourced from PubChem (CID 156739051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).