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

C24H25N3O4S — CID 53082466

IUPAC5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)cc1
InChIInChI=1S/C24H25N3O4S/c1-15-4-6-18(7-5-15)23-25-24(31-26-23)22-17(3)20-14-19(8-9-21(20)30-22)32(28,29)27-12-10-16(2)11-13-27/h4-9,14,16H,10-13H2,1-3H3
InChIKeyYTOIVUKZYXNCII-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.19
Rot. Bonds4

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

5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 53082466) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID53082466
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)cc1
InChIInChI=1S/C24H25N3O4S/c1-15-4-6-18(7-5-15)23-25-24(31-26-23)22-17(3)20-14-19(8-9-21(20)30-22)32(28,29)27-12-10-16(2)11-13-27/h4-9,14,16H,10-13H2,1-3H3
InChIKeyYTOIVUKZYXNCII-UHFFFAOYSA-N
XLogP5.19
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.19
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
5-(3,5-dimethylphenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075313
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
3-(3-chlorophenyl)-5-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
CID 53043367
4-[[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082444
N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide
CID 53082397
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
4-[[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082439
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
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 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 53082466) is 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCC(C)CC5)cc4c3C)n2)cc1.
What is the InChIKey of 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is YTOIVUKZYXNCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-15-4-6-18(7-5-15)23-25-24(31-26-23)22-17(3)20-14-19(8-9-21(20)30-22)32(28,29)27-12-10-16(2)11-13-27/h4-9,14,16H,10-13H2,1-3H3.
What are the key properties of 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 451.55 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53082466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).