3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide

C23H22N4O3 — CID 53181949

IUPAC3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide
SMILESCOc1ccc(-c2noc(C3(NC(=O)c4cccc(C#N)c4)CCCCC3)n2)cc1
InChIInChI=1S/C23H22N4O3/c1-29-19-10-8-17(9-11-19)20-25-22(30-27-20)23(12-3-2-4-13-23)26-21(28)18-7-5-6-16(14-18)15-24/h5-11,14H,2-4,12-13H2,1H3,(H,26,28)
InChIKeyNRANSDRWZYFOLF-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.21
Rot. Bonds5

About 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide

3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide (PubChem CID 53181949) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide
PubChem CID53181949
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide
SMILESCOc1ccc(-c2noc(C3(NC(=O)c4cccc(C#N)c4)CCCCC3)n2)cc1
InChIInChI=1S/C23H22N4O3/c1-29-19-10-8-17(9-11-19)20-25-22(30-27-20)23(12-3-2-4-13-23)26-21(28)18-7-5-6-16(14-18)15-24/h5-11,14H,2-4,12-13H2,1H3,(H,26,28)
InChIKeyNRANSDRWZYFOLF-UHFFFAOYSA-N
XLogP4.21
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide?
The IUPAC name of 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide (CID 53181949) is 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide.
What is the SMILES notation for 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide?
The canonical SMILES for 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide is COc1ccc(-c2noc(C3(NC(=O)c4cccc(C#N)c4)CCCCC3)n2)cc1.
What is the InChIKey of 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide?
The InChIKey is NRANSDRWZYFOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-29-19-10-8-17(9-11-19)20-25-22(30-27-20)23(12-3-2-4-13-23)26-21(28)18-7-5-6-16(14-18)15-24/h5-11,14H,2-4,12-13H2,1H3,(H,26,28).
What are the key properties of 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide?
3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]benzamide is sourced from PubChem (CID 53181949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).