3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole

C16H20ClN3O — CID 8539727

IUPAC3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1C[C@H](C)CN(Cc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C16H20ClN3O/c1-11-7-12(2)9-20(8-11)10-15-18-16(19-21-15)13-3-5-14(17)6-4-13/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyLMRNMIMAXHGDCK-TXEJJXNPSA-N
MW305.81 g/mol
LogP3.87
Rot. Bonds3

About 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 8539727) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID8539727
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESC[C@@H]1C[C@H](C)CN(Cc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C16H20ClN3O/c1-11-7-12(2)9-20(8-11)10-15-18-16(19-21-15)13-3-5-14(17)6-4-13/h3-6,11-12H,7-10H2,1-2H3/t11-,12+
InChIKeyLMRNMIMAXHGDCK-TXEJJXNPSA-N
XLogP3.87
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55558847
5-methyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-amine
CID 79993658
4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 17452098
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119924881
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine
CID 120728336
(2S,6R)-4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-dimethylmorpholine
CID 26493802
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43933262
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55462296
3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42101265
3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 6928940

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole (CID 8539727) is 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole is C[C@@H]1C[C@H](C)CN(Cc2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is LMRNMIMAXHGDCK-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-7-12(2)9-20(8-11)10-15-18-16(19-21-15)13-3-5-14(17)6-4-13/h3-6,11-12H,7-10H2,1-2H3/t11-,12+.
What are the key properties of 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 305.81 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8539727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).