3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole

C11H19N3OS — CID 104900602

IUPAC3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)SCc1noc([C@H]2CCCN2)n1
InChIInChI=1S/C11H19N3OS/c1-11(2,3)16-7-9-13-10(15-14-9)8-5-4-6-12-8/h8,12H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyCXYZLHPGAYLSHQ-MRVPVSSYSA-N
MW241.36 g/mol
LogP2.53
Rot. Bonds3

About 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole

3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 104900602) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID104900602
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCC(C)(C)SCc1noc([C@H]2CCCN2)n1
InChIInChI=1S/C11H19N3OS/c1-11(2,3)16-7-9-13-10(15-14-9)8-5-4-6-12-8/h8,12H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyCXYZLHPGAYLSHQ-MRVPVSSYSA-N
XLogP2.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900576
3-(methylsulfanylmethyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94552140
5-(azepan-2-yl)-3-(ethylsulfanylmethyl)-1,2,4-oxadiazole
CID 65131185
5-[(2S)-pyrrolidin-2-yl]-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 104900718
3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743452
1-[5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 130991357
3-(3-methylbutyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914882
2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
CID 115077838
1-[5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 130964669
3-(tert-butylsulfanylmethyl)-5-(2,3-dihydro-1H-indol-2-yl)-1,2,4-oxadiazole
CID 65133684
3-(methoxymethyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 94068988
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 104900602) is 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole is CC(C)(C)SCc1noc([C@H]2CCCN2)n1.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is CXYZLHPGAYLSHQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-11(2,3)16-7-9-13-10(15-14-9)8-5-4-6-12-8/h8,12H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 241.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 104900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).