3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide

C23H22N4O4 — CID 55836397

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CCc2nc(-c3ccc(OCC)cc3)no2)c1
InChIInChI=1S/C23H22N4O4/c1-3-16-6-5-7-18(14-16)25-21(29)15-24-20(28)12-13-22-26-23(27-31-22)17-8-10-19(11-9-17)30-4-2/h1,5-11,14H,4,12-13,15H2,2H3,(H,24,28)(H,25,29)
InChIKeyRVADHTFISJSCNS-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.80
Rot. Bonds9

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide (PubChem CID 55836397) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
PubChem CID55836397
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CCc2nc(-c3ccc(OCC)cc3)no2)c1
InChIInChI=1S/C23H22N4O4/c1-3-16-6-5-7-18(14-16)25-21(29)15-24-20(28)12-13-22-26-23(27-31-22)17-8-10-19(11-9-17)30-4-2/h1,5-11,14H,4,12-13,15H2,2H3,(H,24,28)(H,25,29)
InChIKeyRVADHTFISJSCNS-UHFFFAOYSA-N
XLogP2.80
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylbenzamide
CID 55705925
N-[2-(tert-butylamino)-2-oxoethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 39638742
3-[[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]methyl]benzamide
CID 32637808
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enylpropanamide
CID 46586148
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 37266459
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 39632964
methyl 2-[[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoyl]amino]acetate
CID 43059753
ethyl 1-[3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606446
N-(3-hydroxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 17354549
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581294
N-[3-(cyanomethoxy)phenyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55751971
N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55804444

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide (CID 55836397) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide is C#Cc1cccc(NC(=O)CNC(=O)CCc2nc(-c3ccc(OCC)cc3)no2)c1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
The InChIKey is RVADHTFISJSCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-3-16-6-5-7-18(14-16)25-21(29)15-24-20(28)12-13-22-26-23(27-31-22)17-8-10-19(11-9-17)30-4-2/h1,5-11,14H,4,12-13,15H2,2H3,(H,24,28)(H,25,29).
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide has a molecular weight of 418.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 55836397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).