1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C23H20F5N5O3S — CID 53252529

About 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 53252529) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 53252529
• Molecular Formula: C23H20F5N5O3S
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.12
• IUPAC Name: 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CO1
• InChI: InChI=1S/C23H20F5N5O3S/c1-12-7-19(23(26,27)28)30-32(12)9-20(34)33-6-5-13(10-35-33)22-29-17(11-37-22)16-8-18(36-31-16)21-14(24)3-2-4-15(21)25/h2-4,7,11,13,18H,5-6,8-10H2,1H3
• InChIKey: PUXXLUUFPZYXGZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 81.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 53252529) is 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2nc(C3=NOC(c4c(F)cccc4F)C3)cs2)CO1.

What is the InChIKey of 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is PUXXLUUFPZYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-12-7-19(23(26,27)28)30-32(12)9-20(34)33-6-5-13(10-35-33)22-29-17(11-37-22)16-8-18(36-31-16)21-14(24)3-2-4-15(21)25/h2-4,7,11,13,18H,5-6,8-10H2,1H3.

What are the key properties of 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 541.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]oxazinan-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 53252529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).