5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole

C20H20ClN3O3S — CID 53075353

IUPAC5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccccc4Cl)n3)cc2)CC1
InChIInChI=1S/C20H20ClN3O3S/c1-14-10-12-24(13-11-14)28(25,26)16-8-6-15(7-9-16)19-22-20(27-23-19)17-4-2-3-5-18(17)21/h2-9,14H,10-13H2,1H3
InChIKeyIKNAKFYABNDKPV-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.48
Rot. Bonds4

About 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole

5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole (PubChem CID 53075353) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
PubChem CID53075353
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccccc4Cl)n3)cc2)CC1
InChIInChI=1S/C20H20ClN3O3S/c1-14-10-12-24(13-11-14)28(25,26)16-8-6-15(7-9-16)19-22-20(27-23-19)17-4-2-3-5-18(17)21/h2-9,14H,10-13H2,1H3
InChIKeyIKNAKFYABNDKPV-UHFFFAOYSA-N
XLogP4.48
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075313
5-(3-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075322
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-pyrazin-2-yl-1,2,4-oxadiazole
CID 53006809
[1-[4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46380721
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
N-[[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 20933995
4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747216
N-cyclopentyl-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205246
5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53082466
1-[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852096
3-(4-piperidin-1-ylsulfonylphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53075259
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole (CID 53075353) is 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole is CC1CCN(S(=O)(=O)c2ccc(-c3noc(-c4ccccc4Cl)n3)cc2)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
The InChIKey is IKNAKFYABNDKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14-10-12-24(13-11-14)28(25,26)16-8-6-15(7-9-16)19-22-20(27-23-19)17-4-2-3-5-18(17)21/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole has a molecular weight of 417.92 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53075353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).