[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate

C21H17ClN4O4 — CID 46627484

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H17ClN4O4/c1-13(21(28)24-17-5-3-2-4-15(17)12-23)29-19(27)11-10-18-25-20(26-30-18)14-6-8-16(22)9-7-14/h2-9,13H,10-11H2,1H3,(H,24,28)
InChIKeyDJLFGAIWOGJDCN-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.76
Rot. Bonds7

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

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 46627484) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID46627484
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCC(OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H17ClN4O4/c1-13(21(28)24-17-5-3-2-4-15(17)12-23)29-19(27)11-10-18-25-20(26-30-18)14-6-8-16(22)9-7-14/h2-9,13H,10-11H2,1H3,(H,24,28)
InChIKeyDJLFGAIWOGJDCN-UHFFFAOYSA-N
XLogP3.76
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660120
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46660411
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426534
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659190
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 9058981
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659685
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55426608
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46544722
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665970
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 46826635
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665968

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 46627484) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is CC(OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is DJLFGAIWOGJDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-13(21(28)24-17-5-3-2-4-15(17)12-23)29-19(27)11-10-18-25-20(26-30-18)14-6-8-16(22)9-7-14/h2-9,13H,10-11H2,1H3,(H,24,28).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 424.84 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 46627484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).