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

C22H20N4O3S — CID 16647622

IUPAC5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C22H20N4O3S/c23-15-19-22(29-20(24-19)9-8-18-7-4-14-30-18)26-12-10-25(11-13-26)21(27)16-28-17-5-2-1-3-6-17/h1-9,14H,10-13,16H2/b9-8+
InChIKeyFJQJFFCYPKMIJP-CMDGGOBGSA-N
MW420.49 g/mol
LogP3.51
Rot. Bonds6

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

5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16647622) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16647622
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C22H20N4O3S/c23-15-19-22(29-20(24-19)9-8-18-7-4-14-30-18)26-12-10-25(11-13-26)21(27)16-28-17-5-2-1-3-6-17/h1-9,14H,10-13,16H2/b9-8+
InChIKeyFJQJFFCYPKMIJP-CMDGGOBGSA-N
XLogP3.51
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile (CID 16647622) is 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is FJQJFFCYPKMIJP-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20N4O3S/c23-15-19-22(29-20(24-19)9-8-18-7-4-14-30-18)26-12-10-25(11-13-26)21(27)16-28-17-5-2-1-3-6-17/h1-9,14H,10-13,16H2/b9-8+.
What are the key properties of 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile?
5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16647622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).