5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole

C22H24ClN3O3S — CID 6557844

IUPAC5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-15(2)16-8-10-17(11-9-16)21-24-22(29-25-21)18-5-4-12-26(14-18)30(27,28)20-7-3-6-19(23)13-20/h3,6-11,13,15,18H,4-5,12,14H2,1-2H3/t18-/m1/s1
InChIKeyPLDZKPHADIAWPZ-GOSISDBHSA-N
MW445.97 g/mol
LogP5.08
Rot. Bonds5

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

5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole (PubChem CID 6557844) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
PubChem CID6557844
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
SMILESCC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-15(2)16-8-10-17(11-9-16)21-24-22(29-25-21)18-5-4-12-26(14-18)30(27,28)20-7-3-6-19(23)13-20/h3,6-11,13,15,18H,4-5,12,14H2,1-2H3/t18-/m1/s1
InChIKeyPLDZKPHADIAWPZ-GOSISDBHSA-N
XLogP5.08
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225926
3-(4-fluorophenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751745
5-[(3R)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92751718
5-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1456856
5-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 3225924
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 3226245
5-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 1456687
3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[(3S)-1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 92751751
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
5-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453842
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 3225890
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole (CID 6557844) is 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole is CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)C3)n2)cc1.
What is the InChIKey of 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
The InChIKey is PLDZKPHADIAWPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-15(2)16-8-10-17(11-9-16)21-24-22(29-25-21)18-5-4-12-26(14-18)30(27,28)20-7-3-6-19(23)13-20/h3,6-11,13,15,18H,4-5,12,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole?
5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole has a molecular weight of 445.97 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 6557844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).