5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

C19H20N4O5S2 — CID 24731368

IUPAC5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(c3nc(-c4ccncc4)no3)CC2)c1
InChIInChI=1S/C19H20N4O5S2/c1-29(24,25)16-3-2-4-17(13-16)30(26,27)23-11-7-15(8-12-23)19-21-18(22-28-19)14-5-9-20-10-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3
InChIKeyQRMLUWHROIQQIF-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.10
Rot. Bonds5

About 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 24731368) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID24731368
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Name5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(c3nc(-c4ccncc4)no3)CC2)c1
InChIInChI=1S/C19H20N4O5S2/c1-29(24,25)16-3-2-4-17(13-16)30(26,27)23-11-7-15(8-12-23)19-21-18(22-28-19)14-5-9-20-10-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3
InChIKeyQRMLUWHROIQQIF-UHFFFAOYSA-N
XLogP2.10
TPSA123.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
[4-[5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120892568
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
3-(4-methoxyphenyl)-5-[1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 46096607
5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 53138346
5-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 155942953
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 24731368) is 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(c3nc(-c4ccncc4)no3)CC2)c1.
What is the InChIKey of 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is QRMLUWHROIQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-29(24,25)16-3-2-4-17(13-16)30(26,27)23-11-7-15(8-12-23)19-21-18(22-28-19)14-5-9-20-10-6-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3.
What are the key properties of 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 448.53 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 24731368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).