3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole

C13H21N3O2 — CID 115080678

IUPAC3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESC1COCC(Cc2noc(C3CCNCC3)n2)C1
InChIInChI=1S/C13H21N3O2/c1-2-10(9-17-7-1)8-12-15-13(18-16-12)11-3-5-14-6-4-11/h10-11,14H,1-9H2
InChIKeyKQLCJVAYLUMGEI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.51
Rot. Bonds3

About 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole

3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 115080678) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID115080678
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESC1COCC(Cc2noc(C3CCNCC3)n2)C1
InChIInChI=1S/C13H21N3O2/c1-2-10(9-17-7-1)8-12-15-13(18-16-12)11-3-5-14-6-4-11/h10-11,14H,1-9H2
InChIKeyKQLCJVAYLUMGEI-UHFFFAOYSA-N
XLogP1.51
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(oxolan-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 55175292
5-(oxan-4-yl)-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 86820422
3-(oxan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 113391173
5-cyclopropyl-3-(cyclopropylmethyl)-1,2,4-oxadiazole
CID 130718798
3-(oxan-3-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 115080133
5-(azepan-4-yl)-3-ethyl-1,2,4-oxadiazole
CID 102548111
3-(oxolan-3-ylmethyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 103985671
4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylcyclohexan-1-amine
CID 103988179
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-(oxolan-3-ylmethyl)-1,2,4-oxadiazole
CID 102894798
3-[(1-ethylpyrrolidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 115080670
5-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-(oxolan-3-ylmethyl)-1,2,4-oxadiazole
CID 103985711
3-(ethylsulfanylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 65131299

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole (CID 115080678) is 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole is C1COCC(Cc2noc(C3CCNCC3)n2)C1.
What is the InChIKey of 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is KQLCJVAYLUMGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-10(9-17-7-1)8-12-15-13(18-16-12)11-3-5-14-6-4-11/h10-11,14H,1-9H2.
What are the key properties of 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole?
3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 251.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 115080678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).