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

C25H27N3O5S — CID 95058959

IUPAC5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5C[C@@H](C)C[C@H](C)C5)cc4c3C)n2)cc1
InChIInChI=1S/C25H27N3O5S/c1-15-11-16(2)14-28(13-15)34(29,30)20-9-10-22-21(12-20)17(3)23(32-22)25-26-24(27-33-25)18-5-7-19(31-4)8-6-18/h5-10,12,15-16H,11,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyZUBVOLOGPJJCSA-HOTGVXAUSA-N
MW481.57 g/mol
LogP5.13
Rot. Bonds5

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

5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 95058959) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID95058959
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5C[C@@H](C)C[C@H](C)C5)cc4c3C)n2)cc1
InChIInChI=1S/C25H27N3O5S/c1-15-11-16(2)14-28(13-15)34(29,30)20-9-10-22-21(12-20)17(3)23(32-22)25-26-24(27-33-25)18-5-7-19(31-4)8-6-18/h5-10,12,15-16H,11,13-14H2,1-4H3/t15-,16-/m0/s1
InChIKeyZUBVOLOGPJJCSA-HOTGVXAUSA-N
XLogP5.13
TPSA98.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53082466
3-(3-chlorophenyl)-5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
CID 53082467
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-(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
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
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-(4-methylphenyl)-1-benzofuran-5-sulfonamide
CID 53082492
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
3-methyl-N-(3-methylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-benzofuran-5-sulfonamide
CID 53082477

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 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) is 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5C[C@@H](C)C[C@H](C)C5)cc4c3C)n2)cc1.
What is the InChIKey of 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ZUBVOLOGPJJCSA-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-15-11-16(2)14-28(13-15)34(29,30)20-9-10-22-21(12-20)17(3)23(32-22)25-26-24(27-33-25)18-5-7-19(31-4)8-6-18/h5-10,12,15-16H,11,13-14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 481.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95058959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).