5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole

C21H25N3O4S2 — CID 90642842

IUPAC5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-15(2)27-18-5-7-19(8-6-18)30(25,26)24-10-3-4-16(13-24)12-20-22-21(23-28-20)17-9-11-29-14-17/h5-9,11,14-16H,3-4,10,12-13H2,1-2H3
InChIKeyXGGXQTOBQIUNQR-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.23
Rot. Bonds7

About 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 90642842) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID90642842
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-15(2)27-18-5-7-19(8-6-18)30(25,26)24-10-3-4-16(13-24)12-20-22-21(23-28-20)17-9-11-29-14-17/h5-9,11,14-16H,3-4,10,12-13H2,1-2H3
InChIKeyXGGXQTOBQIUNQR-UHFFFAOYSA-N
XLogP4.23
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 90642820
5-[[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 90642809
5-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 90642834
2-propyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]pentan-1-one
CID 90642532
[2-methyl-1-oxo-1-[(3R)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-2-yl] acetate
CID 99878997
3-chloro-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642546
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
3-cyclohexyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642538
oxan-4-yl 3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90642733
(2-methoxyphenyl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642556
1-adamantyl-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642539
(5-methylpyrazin-2-yl)-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90642723

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 90642842) is 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is CC(C)Oc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1.
What is the InChIKey of 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is XGGXQTOBQIUNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-15(2)27-18-5-7-19(8-6-18)30(25,26)24-10-3-4-16(13-24)12-20-22-21(23-28-20)17-9-11-29-14-17/h5-9,11,14-16H,3-4,10,12-13H2,1-2H3.
What are the key properties of 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 447.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 90642842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).