5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole

C12H20N4O3S — CID 176515488

IUPAC5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(c2noc(CC3CNC3)n2)CC1
InChIInChI=1S/C12H20N4O3S/c1-20(17,18)16-4-2-10(3-5-16)12-14-11(19-15-12)6-9-7-13-8-9/h9-10,13H,2-8H2,1H3
InChIKeyKKMWXUWIUFGXGW-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.03
Rot. Bonds4

About 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole

5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 176515488) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID176515488
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1CCC(c2noc(CC3CNC3)n2)CC1
InChIInChI=1S/C12H20N4O3S/c1-20(17,18)16-4-2-10(3-5-16)12-14-11(19-15-12)6-9-7-13-8-9/h9-10,13H,2-8H2,1H3
InChIKeyKKMWXUWIUFGXGW-UHFFFAOYSA-N
XLogP-0.03
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 79077939
3-cyclopropyl-5-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96753425
3-cyclopropyl-5-[[(3S)-1-ethylsulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993031
3-cycloheptyl-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96839705
3-(4-methylcyclohexyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62690301
3-(oxan-4-yl)-5-[[(3R)-piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 97052953
5-[(1-ethylpyrrolidin-3-yl)methyl]-3-piperidin-4-yl-1,2,4-oxadiazole
CID 115077313
4-methyl-2-[5-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 79078452
(2S)-2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
CID 124511228
5-(piperidin-4-ylmethyl)-3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazole
CID 79609656
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-cyclopropyl-1,2,4-oxadiazole
CID 79608659
3-cyclopropyl-5-[[(3S)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99993255

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole (CID 176515488) is 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is CS(=O)(=O)N1CCC(c2noc(CC3CNC3)n2)CC1.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is KKMWXUWIUFGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-20(17,18)16-4-2-10(3-5-16)12-14-11(19-15-12)6-9-7-13-8-9/h9-10,13H,2-8H2,1H3.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 300.38 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 176515488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).