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

C12H19N3OS — CID 80620996

IUPAC5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
SMILESC1CNCC(Cc2nc(C3CCCS3)no2)C1
InChIInChI=1S/C12H19N3OS/c1-3-9(8-13-5-1)7-11-14-12(15-16-11)10-4-2-6-17-10/h9-10,13H,1-8H2
InChIKeyYLWZMRCIVMZLHX-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.18
Rot. Bonds3

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

5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole (PubChem CID 80620996) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
PubChem CID80620996
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
SMILESC1CNCC(Cc2nc(C3CCCS3)no2)C1
InChIInChI=1S/C12H19N3OS/c1-3-9(8-13-5-1)7-11-14-12(15-16-11)10-4-2-6-17-10/h9-10,13H,1-8H2
InChIKeyYLWZMRCIVMZLHX-UHFFFAOYSA-N
XLogP2.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(pyrrolidin-3-ylmethyl)-3-(thian-2-yl)-1,2,4-oxadiazole
CID 80621101
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
2-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 80620260
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953
3-(4-methylcyclohexyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62690301
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
5-[(3S)-piperidin-3-yl]-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 104911980
[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 80620872
5-(azetidin-3-ylmethyl)-3-(1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 79971460
[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 115078486
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080477
5-(piperidin-3-ylmethyl)-3-propyl-1,2,4-oxadiazole
CID 62689973

Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole (CID 80620996) is 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole is C1CNCC(Cc2nc(C3CCCS3)no2)C1.
What is the InChIKey of 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is YLWZMRCIVMZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-3-9(8-13-5-1)7-11-14-12(15-16-11)10-4-2-6-17-10/h9-10,13H,1-8H2.
What are the key properties of 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole?
5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 253.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 80620996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).