5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C25H22Cl2N4O4 — CID 16647312

IUPAC5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)o2)cc1
InChIInChI=1S/C25H22Cl2N4O4/c1-33-19-6-2-17(3-7-19)4-9-23-29-21(15-28)25(35-23)31-12-10-30(11-13-31)24(32)16-34-22-8-5-18(26)14-20(22)27/h2-9,14H,10-13,16H2,1H3/b9-4+
InChIKeyKNGDHPCUGFJFFZ-RUDMXATFSA-N
MW513.38 g/mol
LogP4.76
Rot. Bonds7

About 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647312) has the molecular formula C25H22Cl2N4O4 and a molecular weight of 513.38 g/mol. Its IUPAC name is 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647312
Molecular FormulaC25H22Cl2N4O4
Molecular Weight513.38 g/mol
Exact Mass512.10
IUPAC Name5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)o2)cc1
InChIInChI=1S/C25H22Cl2N4O4/c1-33-19-6-2-17(3-7-19)4-9-23-29-21(15-28)25(35-23)31-12-10-30(11-13-31)24(32)16-34-22-8-5-18(26)14-20(22)27/h2-9,14H,10-13,16H2,1H3/b9-4+
InChIKeyKNGDHPCUGFJFFZ-RUDMXATFSA-N
XLogP4.76
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647304
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647305
5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
CID 16647635
5-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647663
5-(4-benzoylpiperazin-1-yl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647281
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647564
2-[(E)-2-(2-chlorophenyl)ethenyl]-5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647377
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
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200332
5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(4-chlorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647251
2-[2-(4-ethoxyphenyl)ethenyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 4750675

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 16647312) is 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)o2)cc1.
What is the InChIKey of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is KNGDHPCUGFJFFZ-RUDMXATFSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4/c1-33-19-6-2-17(3-7-19)4-9-23-29-21(15-28)25(35-23)31-12-10-30(11-13-31)24(32)16-34-22-8-5-18(26)14-20(22)27/h2-9,14H,10-13,16H2,1H3/b9-4+.
What are the key properties of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 513.38 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).