5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

C20H20ClN3O3S2 — CID 42585120

IUPAC5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-28-17-6-2-14(3-7-17)19-22-20(27-23-19)15-10-12-24(13-11-15)29(25,26)18-8-4-16(21)5-9-18/h2-9,15H,10-13H2,1H3
InChIKeyFCHLGSRFFNCVFV-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.68
Rot. Bonds5

About 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 42585120) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID42585120
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-28-17-6-2-14(3-7-17)19-22-20(27-23-19)15-10-12-24(13-11-15)29(25,26)18-8-4-16(21)5-9-18/h2-9,15H,10-13H2,1H3
InChIKeyFCHLGSRFFNCVFV-UHFFFAOYSA-N
XLogP4.68
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole
CID 4644145
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
5-[1-(4-butylphenyl)sulfonylpiperidin-4-yl]-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 46096590
3-[5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 53006013
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138461
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
5-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 19324632

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 42585120) is 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)n2)cc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is FCHLGSRFFNCVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-28-17-6-2-14(3-7-17)19-22-20(27-23-19)15-10-12-24(13-11-15)29(25,26)18-8-4-16(21)5-9-18/h2-9,15H,10-13H2,1H3.
What are the key properties of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 449.99 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42585120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).