3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

C12H21N3O — CID 104914882

IUPAC3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)CCc1noc([C@@H]2CCCCN2)n1
InChIInChI=1S/C12H21N3O/c1-9(2)6-7-11-14-12(16-15-11)10-5-3-4-8-13-10/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyJJWZLKRJCDFMIP-JTQLQIEISA-N
MW223.32 g/mol
LogP2.47
Rot. Bonds4

About 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole

3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104914882) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID104914882
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)CCc1noc([C@@H]2CCCCN2)n1
InChIInChI=1S/C12H21N3O/c1-9(2)6-7-11-14-12(16-15-11)10-5-3-4-8-13-10/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyJJWZLKRJCDFMIP-JTQLQIEISA-N
XLogP2.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94552140
3-(methoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94068988
3-(cyclopropylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832637
1-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 130991357
3-(ethoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915006
1-[5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 130964669
5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
CID 65131185
3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
5-piperidin-2-yl-3-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,2,4-oxadiazole
CID 115080806
5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104900718
5-[(2R)-azetidin-2-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 131020606
3-(2-phenoxyethyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43105243

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (CID 104914882) is 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is CC(C)CCc1noc([C@@H]2CCCCN2)n1.
What is the InChIKey of 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is JJWZLKRJCDFMIP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)6-7-11-14-12(16-15-11)10-5-3-4-8-13-10/h9-10,13H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 223.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104914882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).