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

C23H22ClN3O4S — CID 53082467

IUPAC3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C23H22ClN3O4S/c1-14-8-10-27(11-9-14)32(28,29)18-6-7-20-19(13-18)15(2)21(30-20)23-25-22(26-31-23)16-4-3-5-17(24)12-16/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXGHYUAFWBGXKBH-UHFFFAOYSA-N
MW471.97 g/mol
LogP5.53
Rot. Bonds4

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

3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole (PubChem CID 53082467) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
PubChem CID53082467
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
SMILESCc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C23H22ClN3O4S/c1-14-8-10-27(11-9-14)32(28,29)18-6-7-20-19(13-18)15(2)21(30-20)23-25-22(26-31-23)16-4-3-5-17(24)12-16/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXGHYUAFWBGXKBH-UHFFFAOYSA-N
XLogP5.53
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
CID 53043367
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
4-[[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082439
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methoxyphenyl)-3-methyl-1-benzofuran-5-sulfonamide
CID 53082434
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-methylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075322
4-[[2-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082451
5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075353
5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075313
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-(4-methylphenyl)-1-benzofuran-5-sulfonamide
CID 53082492

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole (CID 53082467) is 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole is Cc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12.
What is the InChIKey of 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The InChIKey is XGHYUAFWBGXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-14-8-10-27(11-9-14)32(28,29)18-6-7-20-19(13-18)15(2)21(30-20)23-25-22(26-31-23)16-4-3-5-17(24)12-16/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole has a molecular weight of 471.97 g/mol, XLogP of 5.53, 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-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53082467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).