4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

C15H19N3O2 — CID 134524324

IUPAC4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESCC1CCN(Cc2no[n+]([O-])c2-c2ccccc2)CC1
InChIInChI=1S/C15H19N3O2/c1-12-7-9-17(10-8-12)11-14-15(18(19)20-16-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyPNQLVLKUMUUJPT-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.21
Rot. Bonds3

About 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 134524324) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID134524324
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESCC1CCN(Cc2no[n+]([O-])c2-c2ccccc2)CC1
InChIInChI=1S/C15H19N3O2/c1-12-7-9-17(10-8-12)11-14-15(18(19)20-16-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyPNQLVLKUMUUJPT-UHFFFAOYSA-N
XLogP2.21
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 134524324) is 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is CC1CCN(Cc2no[n+]([O-])c2-c2ccccc2)CC1.
What is the InChIKey of 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is PNQLVLKUMUUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12-7-9-17(10-8-12)11-14-15(18(19)20-16-14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 273.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 134524324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).