5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole

C21H20ClN3O3S — CID 53075248

IUPAC5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2noc(/C=C/c3ccccc3Cl)n2)cc1)N1CCCCC1
InChIInChI=1S/C21H20ClN3O3S/c22-19-7-3-2-6-16(19)10-13-20-23-21(24-28-20)17-8-11-18(12-9-17)29(26,27)25-14-4-1-5-15-25/h2-3,6-13H,1,4-5,14-15H2/b13-10+
InChIKeyREJQXIXZZJWNHW-JLHYYAGUSA-N
MW429.93 g/mol
LogP4.74
Rot. Bonds5

About 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole

5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 53075248) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID53075248
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2noc(/C=C/c3ccccc3Cl)n2)cc1)N1CCCCC1
InChIInChI=1S/C21H20ClN3O3S/c22-19-7-3-2-6-16(19)10-13-20-23-21(24-28-20)17-8-11-18(12-9-17)29(26,27)25-14-4-1-5-15-25/h2-3,6-13H,1,4-5,14-15H2/b13-10+
InChIKeyREJQXIXZZJWNHW-JLHYYAGUSA-N
XLogP4.74
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-pyrrolidin-1-ylsulfonylphenyl)-5-(2-thiophen-2-ylethenyl)-1,2,4-oxadiazole
CID 71843486
4-[4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075404
3-(4-piperidin-1-ylsulfonylphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53075259
piperidin-1-yl-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53031173
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
5-(3-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075263
3-(4-pyrrolidin-1-ylsulfonylphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
CID 53075191
3-[5-[5-[2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 71843361
5-(2-chlorophenyl)-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075353
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
N-cyclopropyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 53010217
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682921

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole (CID 53075248) is 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole is O=S(=O)(c1ccc(-c2noc(/C=C/c3ccccc3Cl)n2)cc1)N1CCCCC1.
What is the InChIKey of 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is REJQXIXZZJWNHW-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-19-7-3-2-6-16(19)10-13-20-23-21(24-28-20)17-8-11-18(12-9-17)29(26,27)25-14-4-1-5-15-25/h2-3,6-13H,1,4-5,14-15H2/b13-10+.
What are the key properties of 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 429.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53075248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).