2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole

C20H20ClN3O3S — CID 53098039

IUPAC2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(-c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)o2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-14-6-5-7-15(12-14)19-22-23-20(27-19)16-8-9-17(21)18(13-16)28(25,26)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11H2,1H3
InChIKeyZKWSNVYRFWLIIU-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.54
Rot. Bonds4

About 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole

2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 53098039) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID53098039
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(-c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)o2)c1
InChIInChI=1S/C20H20ClN3O3S/c1-14-6-5-7-15(12-14)19-22-23-20(27-19)16-8-9-17(21)18(13-16)28(25,26)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11H2,1H3
InChIKeyZKWSNVYRFWLIIU-UHFFFAOYSA-N
XLogP4.54
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 53098039) is 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(-c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)o2)c1.
What is the InChIKey of 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is ZKWSNVYRFWLIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-14-6-5-7-15(12-14)19-22-23-20(27-19)16-8-9-17(21)18(13-16)28(25,26)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11H2,1H3.
What are the key properties of 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 417.92 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53098039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).