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

C21H23ClN4O4 — CID 55426534

IUPAC[1-[(1-cyanocyclohexyl)amino]-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)NC1(C#N)CCCCC1
InChIInChI=1S/C21H23ClN4O4/c1-14(20(28)25-21(13-23)11-3-2-4-12-21)29-18(27)10-9-17-24-19(26-30-17)15-5-7-16(22)8-6-15/h5-8,14H,2-4,9-12H2,1H3,(H,25,28)
InChIKeyOKKIORSPQKFEFM-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.60
Rot. Bonds7

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

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 55426534) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID55426534
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-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)NC1(C#N)CCCCC1
InChIInChI=1S/C21H23ClN4O4/c1-14(20(28)25-21(13-23)11-3-2-4-12-21)29-18(27)10-9-17-24-19(26-30-17)15-5-7-16(22)8-6-15/h5-8,14H,2-4,9-12H2,1H3,(H,25,28)
InChIKeyOKKIORSPQKFEFM-UHFFFAOYSA-N
XLogP3.60
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
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CID 46544722
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CID 8665970
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
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[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
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CID 8665968
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
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1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate (CID 55426534) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-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)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is OKKIORSPQKFEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-14(20(28)25-21(13-23)11-3-2-4-12-21)29-18(27)10-9-17-24-19(26-30-17)15-5-7-16(22)8-6-15/h5-8,14H,2-4,9-12H2,1H3,(H,25,28).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 430.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 55426534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).