3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole

C13H15ClN3O+ — CID 42416106

IUPAC3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc([C@@H]3CCC[NH2+]C3)n2)cc1
InChIInChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/p+1/t10-/m1/s1
InChIKeyROGHUOMPUVCGAA-SNVBAGLBSA-O
MW264.74 g/mol
LogP1.83
Rot. Bonds2

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

3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole (PubChem CID 42416106) has the molecular formula C13H15ClN3O+ and a molecular weight of 264.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole
PubChem CID42416106
Molecular FormulaC13H15ClN3O+
Molecular Weight264.74 g/mol
Exact Mass264.09
IUPAC Name3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc([C@@H]3CCC[NH2+]C3)n2)cc1
InChIInChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/p+1/t10-/m1/s1
InChIKeyROGHUOMPUVCGAA-SNVBAGLBSA-O
XLogP1.83
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole (CID 42416106) is 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole is Clc1ccc(-c2noc([C@@H]3CCC[NH2+]C3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole?
The InChIKey is ROGHUOMPUVCGAA-SNVBAGLBSA-O. The full InChI is InChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/p+1/t10-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole has a molecular weight of 264.74 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3R)-piperidin-1-ium-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 42416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).