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

C20H21N3O4S — CID 20867408

IUPAC2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-26-17-9-7-15(8-10-17)19-21-22-20(27-19)16-11-13-23(14-12-16)28(24,25)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3
InChIKeyJTBQIFVNTKWECA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.31
Rot. Bonds5

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

2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 20867408) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID20867408
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-26-17-9-7-15(8-10-17)19-21-22-20(27-19)16-11-13-23(14-12-16)28(24,25)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3
InChIKeyJTBQIFVNTKWECA-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 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 20867408) is 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is JTBQIFVNTKWECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-17-9-7-15(8-10-17)19-21-22-20(27-19)16-11-13-23(14-12-16)28(24,25)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-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 2-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 20867408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).