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

C26H29N3O6S — CID 95058951

IUPAC3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2noc(-c3oc4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc4c3C)n2)c1
InChIInChI=1S/C26H29N3O6S/c1-15-8-16(2)14-29(13-15)36(30,31)21-6-7-23-22(12-21)17(3)24(34-23)26-27-25(28-35-26)18-9-19(32-4)11-20(10-18)33-5/h6-7,9-12,15-16H,8,13-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyDJQDDQGBDZXLDU-HZPDHXFCSA-N
MW511.60 g/mol
LogP5.14
Rot. Bonds6

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

3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole (PubChem CID 95058951) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
PubChem CID95058951
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2noc(-c3oc4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc4c3C)n2)c1
InChIInChI=1S/C26H29N3O6S/c1-15-8-16(2)14-29(13-15)36(30,31)21-6-7-23-22(12-21)17(3)24(34-23)26-27-25(28-35-26)18-9-19(32-4)11-20(10-18)33-5/h6-7,9-12,15-16H,8,13-14H2,1-5H3/t15-,16-/m1/s1
InChIKeyDJQDDQGBDZXLDU-HZPDHXFCSA-N
XLogP5.14
TPSA107.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-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
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
N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide
CID 53082397
4-[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075372
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 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) is 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole is COc1cc(OC)cc(-c2noc(-c3oc4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc4c3C)n2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
The InChIKey is DJQDDQGBDZXLDU-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-15-8-16(2)14-29(13-15)36(30,31)21-6-7-23-22(12-21)17(3)24(34-23)26-27-25(28-35-26)18-9-19(32-4)11-20(10-18)33-5/h6-7,9-12,15-16H,8,13-14H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole?
3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole has a molecular weight of 511.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95058951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).