3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole

C21H23N3O2 — CID 56949142

IUPAC3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
SMILES[O-][n+]1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1
InChIInChI=1S/C21H23N3O2/c25-24-15-10-17(11-16-24)20-22-19(26-23-20)9-14-21(12-5-2-6-13-21)18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15-16H,2,5-6,9,12-14H2
InChIKeyVNDSGDBONNGTAJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.20
Rot. Bonds5

About 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole

3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole (PubChem CID 56949142) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
PubChem CID56949142
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole
SMILES[O-][n+]1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1
InChIInChI=1S/C21H23N3O2/c25-24-15-10-17(11-16-24)20-22-19(26-23-20)9-14-21(12-5-2-6-13-21)18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15-16H,2,5-6,9,12-14H2
InChIKeyVNDSGDBONNGTAJ-UHFFFAOYSA-N
XLogP4.20
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole (CID 56949142) is 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole is [O-][n+]1ccc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)cc1.
What is the InChIKey of 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is VNDSGDBONNGTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-24-15-10-17(11-16-24)20-22-19(26-23-20)9-14-21(12-5-2-6-13-21)18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15-16H,2,5-6,9,12-14H2.
What are the key properties of 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole?
3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 349.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxidopyridin-1-ium-4-yl)-5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56949142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).