5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole

C20H23N5O3S — CID 90642426

IUPAC5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(Cc3nc(-c4cnccn4)no3)C2)c1
InChIInChI=1S/C20H23N5O3S/c1-14-5-6-15(2)18(10-14)29(26,27)25-9-3-4-16(13-25)11-19-23-20(24-28-19)17-12-21-7-8-22-17/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
InChIKeyHAUKFKGIMUSBJB-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.79
Rot. Bonds5

About 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole

5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole (PubChem CID 90642426) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
PubChem CID90642426
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC(Cc3nc(-c4cnccn4)no3)C2)c1
InChIInChI=1S/C20H23N5O3S/c1-14-5-6-15(2)18(10-14)29(26,27)25-9-3-4-16(13-25)11-19-23-20(24-28-19)17-12-21-7-8-22-17/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3
InChIKeyHAUKFKGIMUSBJB-UHFFFAOYSA-N
XLogP2.79
TPSA102.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[1-(2-ethoxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642441
5-[[1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642450
3-pyrazin-2-yl-5-[[(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 99994497
5-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 90642429
4-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]sulfonylmorpholine
CID 86266090
5-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 90642465
5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 86265984
2-propyl-1-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642167
2-(4-methylphenyl)-1-[4-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 91916726
N-propan-2-yl-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642397
2-(2-methylphenoxy)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 99993910

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole (CID 90642426) is 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole is Cc1ccc(C)c(S(=O)(=O)N2CCCC(Cc3nc(-c4cnccn4)no3)C2)c1.
What is the InChIKey of 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
The InChIKey is HAUKFKGIMUSBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-14-5-6-15(2)18(10-14)29(26,27)25-9-3-4-16(13-25)11-19-23-20(24-28-19)17-12-21-7-8-22-17/h5-8,10,12,16H,3-4,9,11,13H2,1-2H3.
What are the key properties of 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole?
5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole has a molecular weight of 413.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]-3-pyrazin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 90642426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).