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

C13H21N3O2 — CID 65329586

IUPAC3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CNCC(Cc2nc(C3CCOCC3)no2)C1
InChIInChI=1S/C13H21N3O2/c1-2-10(9-14-5-1)8-12-15-13(16-18-12)11-3-6-17-7-4-11/h10-11,14H,1-9H2
InChIKeyAPUVUVRYUYRDOC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.51
Rot. Bonds3

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

3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 65329586) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID65329586
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESC1CNCC(Cc2nc(C3CCOCC3)no2)C1
InChIInChI=1S/C13H21N3O2/c1-2-10(9-14-5-1)8-12-15-13(16-18-12)11-3-6-17-7-4-11/h10-11,14H,1-9H2
InChIKeyAPUVUVRYUYRDOC-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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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (CID 65329586) is 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is C1CNCC(Cc2nc(C3CCOCC3)no2)C1.
What is the InChIKey of 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is APUVUVRYUYRDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-10(9-14-5-1)8-12-15-13(16-18-12)11-3-6-17-7-4-11/h10-11,14H,1-9H2.
What are the key properties of 3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
3-(oxan-4-yl)-5-(piperidin-3-ylmethyl)-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-4-yl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65329586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).