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

C22H27N3O3S2 — CID 90642820

IUPAC5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1
InChIInChI=1S/C22H27N3O3S2/c1-22(2,3)18-6-8-19(9-7-18)30(26,27)25-11-4-5-16(14-25)13-20-23-21(24-28-20)17-10-12-29-15-17/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3
InChIKeyHQAWLDKKLTTYMK-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.74
Rot. Bonds5

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

5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 90642820) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID90642820
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1
InChIInChI=1S/C22H27N3O3S2/c1-22(2,3)18-6-8-19(9-7-18)30(26,27)25-11-4-5-16(14-25)13-20-23-21(24-28-20)17-10-12-29-15-17/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3
InChIKeyHQAWLDKKLTTYMK-UHFFFAOYSA-N
XLogP4.74
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[[1-(4-propan-2-yloxyphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 90642842
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
N-(4-tert-butylphenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642757
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-cyclohexyl-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642538
3-chloro-1-[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-1-one
CID 90642546
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
N-(2-methylphenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
CID 90642769
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 90642820) is 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccsc4)no3)C2)cc1.
What is the InChIKey of 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is HQAWLDKKLTTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-22(2,3)18-6-8-19(9-7-18)30(26,27)25-11-4-5-16(14-25)13-20-23-21(24-28-20)17-10-12-29-15-17/h6-10,12,15-16H,4-5,11,13-14H2,1-3H3.
What are the key properties of 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole?
5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 445.61 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 90642820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).