5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

C23H25N3O4S — CID 86265991

IUPAC5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C23H25N3O4S/c1-16-5-2-3-7-20(16)23-24-22(30-25-23)13-17-6-4-11-26(15-17)31(27,28)19-8-9-21-18(14-19)10-12-29-21/h2-3,5,7-9,14,17H,4,6,10-13,15H2,1H3
InChIKeyZOSBPCQOTQXZJU-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.62
Rot. Bonds5

About 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 86265991) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID86265991
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1
InChIInChI=1S/C23H25N3O4S/c1-16-5-2-3-7-20(16)23-24-22(30-25-23)13-17-6-4-11-26(15-17)31(27,28)19-8-9-21-18(14-19)10-12-29-21/h2-3,5,7-9,14,17H,4,6,10-13,15H2,1H3
InChIKeyZOSBPCQOTQXZJU-UHFFFAOYSA-N
XLogP3.62
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 86265984
3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 90642118
5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
5-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642122
5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642090
[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methanol
CID 43589686
3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641361
1-[3-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 99992488
3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 31321073
N-methyl-N-[2-[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 99993526
ethyl (3S)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidine-3-carboxylate
CID 6930883
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 99993635

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 86265991) is 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1.
What is the InChIKey of 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ZOSBPCQOTQXZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16-5-2-3-7-20(16)23-24-22(30-25-23)13-17-6-4-11-26(15-17)31(27,28)19-8-9-21-18(14-19)10-12-29-21/h2-3,5,7-9,14,17H,4,6,10-13,15H2,1H3.
What are the key properties of 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 439.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86265991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).