2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

C16H23N4O3S+ — CID 8694170

IUPAC2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3nnc(C)o3)CC2)c1
InChIInChI=1S/C16H22N4O3S/c1-12-4-5-13(2)15(10-12)24(21,22)20-8-6-19(7-9-20)11-16-18-17-14(3)23-16/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyOCCMXERPNWJUHL-UHFFFAOYSA-O
MW351.45 g/mol
LogP0.08
Rot. Bonds4

About 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 8694170) has the molecular formula C16H23N4O3S+ and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID8694170
Molecular FormulaC16H23N4O3S+
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3nnc(C)o3)CC2)c1
InChIInChI=1S/C16H22N4O3S/c1-12-4-5-13(2)15(10-12)24(21,22)20-8-6-19(7-9-20)11-16-18-17-14(3)23-16/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyOCCMXERPNWJUHL-UHFFFAOYSA-O
XLogP0.08
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176
2-methyl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8686777
2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
CID 8819214
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 7911223
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
1-(2,5-dimethylphenyl)sulfonyl-4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 9494373
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
1-(2,5-dimethylphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperazin-4-ium
CID 8694162
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 8694170) is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3nnc(C)o3)CC2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is OCCMXERPNWJUHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3S/c1-12-4-5-13(2)15(10-12)24(21,22)20-8-6-19(7-9-20)11-16-18-17-14(3)23-16/h4-5,10H,6-9,11H2,1-3H3/p+1.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 351.45 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 8694170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).