[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate

C20H19N3O5S — CID 55424879

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)CCc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C20H19N3O5S/c1-12(24)14-3-5-16(6-4-14)21-20(26)13(2)27-18(25)8-7-17-22-19(23-28-17)15-9-10-29-11-15/h3-6,9-11,13H,7-8H2,1-2H3,(H,21,26)
InChIKeyOLULRSNWIROVOS-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.50
Rot. Bonds8

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 55424879) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID55424879
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)CCc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C20H19N3O5S/c1-12(24)14-3-5-16(6-4-14)21-20(26)13(2)27-18(25)8-7-17-22-19(23-28-17)15-9-10-29-11-15/h3-6,9-11,13H,7-8H2,1-2H3,(H,21,26)
InChIKeyOLULRSNWIROVOS-UHFFFAOYSA-N
XLogP3.50
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 47011704
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 51614529
[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660120
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46826635
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427532
N-(4-methoxyphenyl)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
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CID 17486628
2-methyl-3-[4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]propanoic acid
CID 120540956
N-(4-acetyl-1,3-thiazol-2-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17442927
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130088
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26689827
N-(2-methylbutan-2-yl)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 55424879) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)CCc2nc(-c3ccsc3)no2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is OLULRSNWIROVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12(24)14-3-5-16(6-4-14)21-20(26)13(2)27-18(25)8-7-17-22-19(23-28-17)15-9-10-29-11-15/h3-6,9-11,13H,7-8H2,1-2H3,(H,21,26).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 413.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 55424879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).