5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

C22H24ClN3O3S — CID 90642090

IUPAC5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)n1
InChIInChI=1S/C22H24ClN3O3S/c1-15-7-3-4-9-18(15)22-24-21(29-25-22)13-17-8-6-12-26(14-17)30(27,28)20-11-5-10-19(23)16(20)2/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3
InChIKeyDBNAMDFBHFDVGE-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.65
Rot. Bonds5

About 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 90642090) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID90642090
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)n1
InChIInChI=1S/C22H24ClN3O3S/c1-15-7-3-4-9-18(15)22-24-21(29-25-22)13-17-8-6-12-26(14-17)30(27,28)20-11-5-10-19(23)16(20)2/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3
InChIKeyDBNAMDFBHFDVGE-UHFFFAOYSA-N
XLogP4.65
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 90642118
5-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642122
3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 86265984
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86265991
3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641361
(E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 91628655
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90642052
N-methyl-N-[2-[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 99993526
1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 99992488
5-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 51966188

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 90642090) is 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3cccc(Cl)c3C)C2)n1.
What is the InChIKey of 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is DBNAMDFBHFDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15-7-3-4-9-18(15)22-24-21(29-25-22)13-17-8-6-12-26(14-17)30(27,28)20-11-5-10-19(23)16(20)2/h3-5,7,9-11,17H,6,8,12-14H2,1-2H3.
What are the key properties of 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 445.97 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 90642090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).