3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole

C24H24ClN3O4S — CID 53043367

IUPAC3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C24H24ClN3O4S/c1-14-9-15(2)13-28(12-14)33(29,30)19-7-8-21-20(11-19)16(3)22(31-21)24-26-23(27-32-24)17-5-4-6-18(25)10-17/h4-8,10-11,14-15H,9,12-13H2,1-3H3
InChIKeyJOWZAGSORWAGAG-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.78
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole

3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole (PubChem CID 53043367) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
PubChem CID53043367
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIInChI=1S/C24H24ClN3O4S/c1-14-9-15(2)13-28(12-14)33(29,30)19-7-8-21-20(11-19)16(3)22(31-21)24-26-23(27-32-24)17-5-4-6-18(25)10-17/h4-8,10-11,14-15H,9,12-13H2,1-3H3
InChIKeyJOWZAGSORWAGAG-UHFFFAOYSA-N
XLogP5.78
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
CID 53082467
5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 95058959
3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
CID 95058951
5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53082466
4-[[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082444
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-3-methyl-1-benzofuran-5-sulfonamide
CID 53082434
4-[[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082439
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-(4-methylphenyl)-1-benzofuran-5-sulfonamide
CID 53082492
3-methyl-N-(3-methylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-benzofuran-5-sulfonamide
CID 53082477
5-[1-(benzenesulfonyl)azetidin-3-yl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 121095496
3-(3-chlorophenyl)-5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]-1,2,4-oxadiazole
CID 121095503

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole (CID 53043367) is 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole is Cc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12.
What is the InChIKey of 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The InChIKey is JOWZAGSORWAGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-14-9-15(2)13-28(12-14)33(29,30)19-7-8-21-20(11-19)16(3)22(31-21)24-26-23(27-32-24)17-5-4-6-18(25)10-17/h4-8,10-11,14-15H,9,12-13H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole has a molecular weight of 485.99 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53043367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).