5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole

C23H23N5O3S — CID 53138346

IUPAC5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(-c5ccn[nH]5)c4)no3)CC2)cc1
InChIInChI=1S/C23H23N5O3S/c1-16-5-7-20(8-6-16)32(29,30)28-13-10-17(11-14-28)23-25-22(27-31-23)19-4-2-3-18(15-19)21-9-12-24-26-21/h2-9,12,15,17H,10-11,13-14H2,1H3,(H,24,26)
InChIKeyMIISLRHLLHQKGL-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.00
Rot. Bonds5

About 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole

5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53138346) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53138346
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(-c5ccn[nH]5)c4)no3)CC2)cc1
InChIInChI=1S/C23H23N5O3S/c1-16-5-7-20(8-6-16)32(29,30)28-13-10-17(11-14-28)23-25-22(27-31-23)19-4-2-3-18(15-19)21-9-12-24-26-21/h2-9,12,15,17H,10-11,13-14H2,1H3,(H,24,26)
InChIKeyMIISLRHLLHQKGL-UHFFFAOYSA-N
XLogP4.00
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 3920462
3-(3-methylphenyl)-5-[1-(4-methylphenyl)sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 71451181
5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 4024478
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
3-(3-methylphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 42585272
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 24731368
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole (CID 53138346) is 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(-c5ccn[nH]5)c4)no3)CC2)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is MIISLRHLLHQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-16-5-7-20(8-6-16)32(29,30)28-13-10-17(11-14-28)23-25-22(27-31-23)19-4-2-3-18(15-19)21-9-12-24-26-21/h2-9,12,15,17H,10-11,13-14H2,1H3,(H,24,26).
What are the key properties of 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole?
5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 449.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(1H-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53138346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).