5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C24H22F2N4O4S — CID 171320932

About 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 171320932) has the molecular formula C24H22F2N4O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 171320932
• Molecular Formula: C24H22F2N4O4S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
• SMILES: CCOc1ccc(C=Cc2nc(C#N)c(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)o2)cc1
• InChI: InChI=1S/C24H22F2N4O4S/c1-2-33-18-9-6-17(7-10-18)8-11-22-28-21(16-27)24(34-22)29-12-14-30(15-13-29)35(31,32)23-19(25)4-3-5-20(23)26/h3-11H,2,12-15H2,1H3
• InChIKey: BESBIEKPGXETPL-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 99.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 171320932) is 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(C=Cc2nc(C#N)c(N3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)o2)cc1.

What is the InChIKey of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is BESBIEKPGXETPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4S/c1-2-33-18-9-6-17(7-10-18)8-11-22-28-21(16-27)24(34-22)29-12-14-30(15-13-29)35(31,32)23-19(25)4-3-5-20(23)26/h3-11H,2,12-15H2,1H3.

What are the key properties of 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?

5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171320932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).