5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C20H21N3O4S — CID 2986760

IUPAC5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C20H21N3O4S/c1-26-18-10-6-5-9-17(18)19-21-20(27-22-19)15-11-13-23(14-12-15)28(24,25)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyQXRGGHAQSRABFI-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.31
Rot. Bonds5

About 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 2986760) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID2986760
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C20H21N3O4S/c1-26-18-10-6-5-9-17(18)19-21-20(27-22-19)15-11-13-23(14-12-15)28(24,25)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3
InChIKeyQXRGGHAQSRABFI-UHFFFAOYSA-N
XLogP3.31
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 2986760) is 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is QXRGGHAQSRABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-18-10-6-5-9-17(18)19-21-20(27-22-19)15-11-13-23(14-12-15)28(24,25)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 399.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2986760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).