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

C22H23N3O4 — CID 17101301

IUPACethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C22H23N3O4/c1-3-28-22(27)16-10-12-18(13-11-16)23-19(26)8-5-9-20-24-21(25-29-20)17-7-4-6-15(2)14-17/h4,6-7,10-14H,3,5,8-9H2,1-2H3,(H,23,26)
InChIKeyWGNZJHSONUEPBG-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.18
Rot. Bonds8

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

ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate (PubChem CID 17101301) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
PubChem CID17101301
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Nameethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccc(C)c3)no2)cc1
InChIInChI=1S/C22H23N3O4/c1-3-28-22(27)16-10-12-18(13-11-16)23-19(26)8-5-9-20-24-21(25-29-20)17-7-4-6-15(2)14-17/h4,6-7,10-14H,3,5,8-9H2,1-2H3,(H,23,26)
InChIKeyWGNZJHSONUEPBG-UHFFFAOYSA-N
XLogP4.18
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoate
CID 666398
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
ethyl 4-[4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate
CID 2978846
N-(4-iodophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758297
N-(2,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2981927
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-butyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 17101299
N-(3-bromophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 99773154
N-(4-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612263
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
CID 3723670
propyl 4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]benzoate
CID 38908772

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate (CID 17101301) is ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cccc(C)c3)no2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
The InChIKey is WGNZJHSONUEPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-28-22(27)16-10-12-18(13-11-16)23-19(26)8-5-9-20-24-21(25-29-20)17-7-4-6-15(2)14-17/h4,6-7,10-14H,3,5,8-9H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate?
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]benzoate is sourced from PubChem (CID 17101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).