3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

C23H22N4O6 — CID 68687585

IUPAC3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(=O)N1CCN(C(=O)COc2ccccc2)C(c2nc(-c3cccc(C(=O)O)c3)no2)C1
InChIInChI=1S/C23H22N4O6/c1-15(28)26-10-11-27(20(29)14-32-18-8-3-2-4-9-18)19(13-26)22-24-21(25-33-22)16-6-5-7-17(12-16)23(30)31/h2-9,12,19H,10-11,13-14H2,1H3,(H,30,31)
InChIKeyGNJATLLMITYKLT-UHFFFAOYSA-N
MW450.45 g/mol
LogP2.25
Rot. Bonds6

About 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 68687585) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID68687585
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(=O)N1CCN(C(=O)COc2ccccc2)C(c2nc(-c3cccc(C(=O)O)c3)no2)C1
InChIInChI=1S/C23H22N4O6/c1-15(28)26-10-11-27(20(29)14-32-18-8-3-2-4-9-18)19(13-26)22-24-21(25-33-22)16-6-5-7-17(12-16)23(30)31/h2-9,12,19H,10-11,13-14H2,1H3,(H,30,31)
InChIKeyGNJATLLMITYKLT-UHFFFAOYSA-N
XLogP2.25
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

1-[4-acetyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 68688695
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
N,N-diethyl-3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzamide
CID 68688139
N-[3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68691121
1-[2-[3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68690074
2-(4-methylphenoxy)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 53206144
2-(4-chlorophenoxy)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 7360540
N-[2-fluoro-5-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68686403
1-[3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperidin-2-one
CID 68687593
N-[2-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 68686400
2-phenoxy-1-[2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 68686960
1-[2-[3-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689193

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 68687585) is 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is CC(=O)N1CCN(C(=O)COc2ccccc2)C(c2nc(-c3cccc(C(=O)O)c3)no2)C1.
What is the InChIKey of 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is GNJATLLMITYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-15(28)26-10-11-27(20(29)14-32-18-8-3-2-4-9-18)19(13-26)22-24-21(25-33-22)16-6-5-7-17(12-16)23(30)31/h2-9,12,19H,10-11,13-14H2,1H3,(H,30,31).
What are the key properties of 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 450.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-acetyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 68687585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).