3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole

C13H23N3OS — CID 106743452

IUPAC3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC1CC(c2nc(CSC(C)(C)C)no2)CCN1
InChIInChI=1S/C13H23N3OS/c1-9-7-10(5-6-14-9)12-15-11(16-17-12)8-18-13(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyBXVVFSGVNBNCBO-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.96
Rot. Bonds3

About 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole

3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 106743452) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID106743452
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCC1CC(c2nc(CSC(C)(C)C)no2)CCN1
InChIInChI=1S/C13H23N3OS/c1-9-7-10(5-6-14-9)12-15-11(16-17-12)8-18-13(2,3)4/h9-10,14H,5-8H2,1-4H3
InChIKeyBXVVFSGVNBNCBO-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylbutyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743345
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66030405
3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743508
3-(tert-butylsulfanylmethyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900602
3-benzyl-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743251
3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743668
5-(2-methylpiperidin-4-yl)-3-(2-phenoxyethyl)-1,2,4-oxadiazole
CID 106743238
3-[(2,6-dichlorophenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743359
3-[(3,4-dimethylphenyl)methyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743401
3-[(3-fluorophenyl)methyl]-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893889
3-(tert-butylsulfanylmethyl)-5-(2,3-dihydro-1H-indol-2-yl)-1,2,4-oxadiazole
CID 65133684
3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743595

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 106743452) is 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is CC1CC(c2nc(CSC(C)(C)C)no2)CCN1.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is BXVVFSGVNBNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9-7-10(5-6-14-9)12-15-11(16-17-12)8-18-13(2,3)4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-(tert-butylsulfanylmethyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 269.41 g/mol, XLogP of 2.96, 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-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106743452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).