3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole

C16H22N4O3S — CID 42879831

IUPAC3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CCN(Cc2noc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C16H22N4O3S/c1-3-24(21,22)20-10-8-19(9-11-20)12-15-17-16(23-18-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyYFQRLFXYOFXDOR-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.51
Rot. Bonds5

About 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole

3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 42879831) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID42879831
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCCS(=O)(=O)N1CCN(Cc2noc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C16H22N4O3S/c1-3-24(21,22)20-10-8-19(9-11-20)12-15-17-16(23-18-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyYFQRLFXYOFXDOR-UHFFFAOYSA-N
XLogP1.51
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 167279716
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
(3R)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 78963885
5-(4-methylphenyl)-3-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 91840884
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde
CID 62655496
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
5-ethyl-3-[(4-propylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 60570659
4-methyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-amine
CID 103576636

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole (CID 42879831) is 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole is CCS(=O)(=O)N1CCN(Cc2noc(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is YFQRLFXYOFXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-3-24(21,22)20-10-8-19(9-11-20)12-15-17-16(23-18-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole?
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 350.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42879831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).