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

C21H20N4O5 — CID 46428047

IUPAC[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)CCc1nc(-c2ccccn2)no1
InChIInChI=1S/C21H20N4O5/c1-13(26)15-7-3-4-8-16(15)23-21(28)14(2)29-19(27)11-10-18-24-20(25-30-18)17-9-5-6-12-22-17/h3-9,12,14H,10-11H2,1-2H3,(H,23,28)
InChIKeyWQHCJFZNIAGRTG-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.84
Rot. Bonds8

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

[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate (PubChem CID 46428047) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate.

Molecular Properties

Compound Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
PubChem CID46428047
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
SMILESCC(=O)c1ccccc1NC(=O)C(C)OC(=O)CCc1nc(-c2ccccn2)no1
InChIInChI=1S/C21H20N4O5/c1-13(26)15-7-3-4-8-16(15)23-21(28)14(2)29-19(27)11-10-18-24-20(25-30-18)17-9-5-6-12-22-17/h3-9,12,14H,10-11H2,1-2H3,(H,23,28)
InChIKeyWQHCJFZNIAGRTG-UHFFFAOYSA-N
XLogP2.84
TPSA124.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660411
[2-(methylamino)-2-oxoethyl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 46459126
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659190
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627484
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 9058981
N-pyridin-2-yl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 86980596
(2S)-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875727
N-(4-propan-2-ylphenyl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39892908
methyl 2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474815
methyl 3-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]butanoate
CID 78867875
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46826635
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 55424879

Frequently Asked Questions

What is the IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The IUPAC name of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate (CID 46428047) is [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate.
What is the SMILES notation for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The canonical SMILES for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate is CC(=O)c1ccccc1NC(=O)C(C)OC(=O)CCc1nc(-c2ccccn2)no1.
What is the InChIKey of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
The InChIKey is WQHCJFZNIAGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-13(26)15-7-3-4-8-16(15)23-21(28)14(2)29-19(27)11-10-18-24-20(25-30-18)17-9-5-6-12-22-17/h3-9,12,14H,10-11H2,1-2H3,(H,23,28).
What are the key properties of [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate?
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate has a molecular weight of 408.41 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoate is sourced from PubChem (CID 46428047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).