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

C20H19N3O4 — CID 666365

IUPACethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C20H19N3O4/c1-2-26-20(25)15-8-10-16(11-9-15)21-17(24)12-13-18-22-19(23-27-18)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24)
InChIKeyTZTQTLMIXSDRSB-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.48
Rot. Bonds7

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

ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate (PubChem CID 666365) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate
PubChem CID666365
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Nameethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C20H19N3O4/c1-2-26-20(25)15-8-10-16(11-9-15)21-17(24)12-13-18-22-19(23-27-18)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24)
InChIKeyTZTQTLMIXSDRSB-UHFFFAOYSA-N
XLogP3.48
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate (CID 666365) is ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate?
The InChIKey is TZTQTLMIXSDRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-26-20(25)15-8-10-16(11-9-15)21-17(24)12-13-18-22-19(23-27-18)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate?
ethyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.48, 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-phenyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoate is sourced from PubChem (CID 666365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).