[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C21H20N4O5S — CID 24522597

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESCC(C)c1ccc(-c2noc(COC(=O)CCn3nc(-c4cccs4)oc3=O)n2)cc1
InChIInChI=1S/C21H20N4O5S/c1-13(2)14-5-7-15(8-6-14)19-22-17(30-24-19)12-28-18(26)9-10-25-21(27)29-20(23-25)16-4-3-11-31-16/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyFCGSMQVTSKVGFH-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.87
Rot. Bonds8

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 24522597) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
PubChem CID24522597
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESCC(C)c1ccc(-c2noc(COC(=O)CCn3nc(-c4cccs4)oc3=O)n2)cc1
InChIInChI=1S/C21H20N4O5S/c1-13(2)14-5-7-15(8-6-14)19-22-17(30-24-19)12-28-18(26)9-10-25-21(27)29-20(23-25)16-4-3-11-31-16/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyFCGSMQVTSKVGFH-UHFFFAOYSA-N
XLogP3.87
TPSA113.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 31659811
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 27091428
(3-propan-2-ylphenyl) 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 9488900
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46675949
(4-bromophenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639960
(2-ethoxyphenyl)methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639971
3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanamide
CID 134025163
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
6-(4-propan-2-ylphenyl)-2-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyridazin-3-one
CID 53142099
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 46639992
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 41295917
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 36989883

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 24522597) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is CC(C)c1ccc(-c2noc(COC(=O)CCn3nc(-c4cccs4)oc3=O)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The InChIKey is FCGSMQVTSKVGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-13(2)14-5-7-15(8-6-14)19-22-17(30-24-19)12-28-18(26)9-10-25-21(27)29-20(23-25)16-4-3-11-31-16/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 440.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 24522597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).