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

C22H18Cl2N4O3S — CID 16647635

IUPAC5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H18Cl2N4O3S/c23-15-3-5-19(17(24)12-15)30-14-21(29)27-7-9-28(10-8-27)22-18(13-25)26-20(31-22)6-4-16-2-1-11-32-16/h1-6,11-12H,7-10,14H2/b6-4+
InChIKeyMEYLPSCAOMVLMV-GQCTYLIASA-N
MW489.38 g/mol
LogP4.81
Rot. Bonds6

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

5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647635) has the molecular formula C22H18Cl2N4O3S and a molecular weight of 489.38 g/mol. Its IUPAC name is 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647635
Molecular FormulaC22H18Cl2N4O3S
Molecular Weight489.38 g/mol
Exact Mass488.05
IUPAC Name5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H18Cl2N4O3S/c23-15-3-5-19(17(24)12-15)30-14-21(29)27-7-9-28(10-8-27)22-18(13-25)26-20(31-22)6-4-16-2-1-11-32-16/h1-6,11-12H,7-10,14H2/b6-4+
InChIKeyMEYLPSCAOMVLMV-GQCTYLIASA-N
XLogP4.81
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (CID 16647635) is 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MEYLPSCAOMVLMV-GQCTYLIASA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S/c23-15-3-5-19(17(24)12-15)30-14-21(29)27-7-9-28(10-8-27)22-18(13-25)26-20(31-22)6-4-16-2-1-11-32-16/h1-6,11-12H,7-10,14H2/b6-4+.
What are the key properties of 5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 489.38 g/mol, XLogP of 4.81, 6 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-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).