2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

C24H23FN4O5S — CID 172898226

IUPAC2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1OC
InChIInChI=1S/C24H23FN4O5S/c1-32-21-9-3-17(15-22(21)33-2)4-10-23-27-20(16-26)24(34-23)28-11-13-29(14-12-28)35(30,31)19-7-5-18(25)6-8-19/h3-10,15H,11-14H2,1-2H3/b10-4+
InChIKeyNSKKWGZBTOGTMG-ONNFQVAWSA-N
MW498.54 g/mol
LogP3.38
Rot. Bonds7

About 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 172898226) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID172898226
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC Name2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1OC
InChIInChI=1S/C24H23FN4O5S/c1-32-21-9-3-17(15-22(21)33-2)4-10-23-27-20(16-26)24(34-23)28-11-13-29(14-12-28)35(30,31)19-7-5-18(25)6-8-19/h3-10,15H,11-14H2,1-2H3/b10-4+
InChIKeyNSKKWGZBTOGTMG-ONNFQVAWSA-N
XLogP3.38
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200373
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750532
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647433
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647435
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647452
2-[2-(4-chlorophenyl)ethenyl]-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336725
5-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171320932
5-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647663
2-(2-chlorophenyl)-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898350
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200332
5-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
CID 171336540
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647305

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 172898226) is 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is COc1ccc(/C=C/c2nc(C#N)c(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)o2)cc1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is NSKKWGZBTOGTMG-ONNFQVAWSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c1-32-21-9-3-17(15-22(21)33-2)4-10-23-27-20(16-26)24(34-23)28-11-13-29(14-12-28)35(30,31)19-7-5-18(25)6-8-19/h3-10,15H,11-14H2,1-2H3/b10-4+.
What are the key properties of 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 498.54 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172898226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).