4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol

C20H21N3O4S — CID 166638314

IUPAC4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(c2nc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)no2)CC1
InChIInChI=1S/C20H21N3O4S/c1-23-13-11-20(24,12-14-23)19-21-18(22-27-19)15-7-9-17(10-8-15)28(25,26)16-5-3-2-4-6-16/h2-10,24H,11-14H2,1H3
InChIKeyZVWHDGFRVLPCMZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.48
Rot. Bonds4

About 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol

4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol (PubChem CID 166638314) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol.

Molecular Properties

Compound Name4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol
PubChem CID166638314
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol
SMILESCN1CCC(O)(c2nc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)no2)CC1
InChIInChI=1S/C20H21N3O4S/c1-23-13-11-20(24,12-14-23)19-21-18(22-27-19)15-7-9-17(10-8-15)28(25,26)16-5-3-2-4-6-16/h2-10,24H,11-14H2,1H3
InChIKeyZVWHDGFRVLPCMZ-UHFFFAOYSA-N
XLogP2.48
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol?
The IUPAC name of 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol (CID 166638314) is 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol.
What is the SMILES notation for 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol?
The canonical SMILES for 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol is CN1CCC(O)(c2nc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)no2)CC1.
What is the InChIKey of 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol?
The InChIKey is ZVWHDGFRVLPCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-23-13-11-20(24,12-14-23)19-21-18(22-27-19)15-7-9-17(10-8-15)28(25,26)16-5-3-2-4-6-16/h2-10,24H,11-14H2,1H3.
What are the key properties of 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol?
4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol has a molecular weight of 399.47 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(benzenesulfonyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-methylpiperidin-4-ol is sourced from PubChem (CID 166638314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).