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

C9H15N3OS — CID 94552140

IUPAC3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCSCc1noc([C@@H]2CCCCN2)n1
InChIInChI=1S/C9H15N3OS/c1-14-6-8-11-9(13-12-8)7-4-2-3-5-10-7/h7,10H,2-6H2,1H3/t7-/m0/s1
InChIKeyZUFQBVGVJBPLDK-ZETCQYMHSA-N
MW213.31 g/mol
LogP1.75
Rot. Bonds3

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

3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (PubChem CID 94552140) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
PubChem CID94552140
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
SMILESCSCc1noc([C@@H]2CCCCN2)n1
InChIInChI=1S/C9H15N3OS/c1-14-6-8-11-9(13-12-8)7-4-2-3-5-10-7/h7,10H,2-6H2,1H3/t7-/m0/s1
InChIKeyZUFQBVGVJBPLDK-ZETCQYMHSA-N
XLogP1.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
CID 65131185
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900602
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
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914882
3-(ethoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915006
3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
3-(oxolan-2-ylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 103832525
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104900718
1-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 130991357
(3R,5S)-5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911217

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole (CID 94552140) is 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is CSCc1noc([C@@H]2CCCCN2)n1.
What is the InChIKey of 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is ZUFQBVGVJBPLDK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-14-6-8-11-9(13-12-8)7-4-2-3-5-10-7/h7,10H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole?
3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 213.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 94552140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).