3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole

C15H19ClN3O+ — CID 6928940

IUPAC3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
SMILESCC1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C15H18ClN3O/c1-11-6-8-19(9-7-11)10-14-17-15(18-20-14)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3/p+1
InChIKeyYGOKXPYSMYEJLK-UHFFFAOYSA-O
MW292.79 g/mol
LogP2.20
Rot. Bonds3

About 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 6928940) has the molecular formula C15H19ClN3O+ and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID6928940
Molecular FormulaC15H19ClN3O+
Molecular Weight292.79 g/mol
Exact Mass292.12
IUPAC Name3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
SMILESCC1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C15H18ClN3O/c1-11-6-8-19(9-7-11)10-14-17-15(18-20-14)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3/p+1
InChIKeyYGOKXPYSMYEJLK-UHFFFAOYSA-O
XLogP2.20
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanone
CID 63346525
3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8539727
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 8896457
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
CID 7385191
5-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 11859836
3-(4-chlorophenyl)-5-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 16586643
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 16779790
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanol
CID 146139737

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole (CID 6928940) is 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole is CC1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is YGOKXPYSMYEJLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18ClN3O/c1-11-6-8-19(9-7-11)10-14-17-15(18-20-14)12-2-4-13(16)5-3-12/h2-5,11H,6-10H2,1H3/p+1.
What are the key properties of 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 292.79 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 6928940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).