ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate

C21H21N3O4 — CID 666398

IUPACethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C21H21N3O4/c1-3-27-21(26)15-7-9-17(10-8-15)22-18(25)11-12-19-23-20(24-28-19)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyZJYZCLPQFGKUEF-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.79
Rot. Bonds7

About ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate

ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (PubChem CID 666398) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
PubChem CID666398
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C21H21N3O4/c1-3-27-21(26)15-7-9-17(10-8-15)22-18(25)11-12-19-23-20(24-28-19)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)
InChIKeyZJYZCLPQFGKUEF-UHFFFAOYSA-N
XLogP3.79
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 17101301
N-(4-iodophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758297
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyridin-4-ylpropanamide
CID 46265246
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-sulfamoylphenyl)propanamide
CID 100758466
N-(3-bromophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 99773154
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
CID 3723670
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262
ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 2978846
N-(2-butan-2-ylpyrazol-3-yl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46987097
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 2041528
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate (CID 666398) is ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3cccc(C)c3)no2)cc1.
What is the InChIKey of ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
The InChIKey is ZJYZCLPQFGKUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-27-21(26)15-7-9-17(10-8-15)22-18(25)11-12-19-23-20(24-28-19)16-6-4-5-14(2)13-16/h4-10,13H,3,11-12H2,1-2H3,(H,22,25).
What are the key properties of ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate?
ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 666398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).