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

C17H25N4O3S+ — CID 8819214

IUPAC2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)o1
InChIInChI=1S/C17H24N4O3S/c1-13(2)15-4-6-16(7-5-15)25(22,23)21-10-8-20(9-11-21)12-17-19-18-14(3)24-17/h4-7,13H,8-12H2,1-3H3/p+1
InChIKeyPCZNDVCJEZYBRV-UHFFFAOYSA-O
MW365.48 g/mol
LogP0.59
Rot. Bonds5

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

2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 8819214) has the molecular formula C17H25N4O3S+ and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID8819214
Molecular FormulaC17H25N4O3S+
Molecular Weight365.48 g/mol
Exact Mass365.16
IUPAC Name2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1nnc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)o1
InChIInChI=1S/C17H24N4O3S/c1-13(2)15-4-6-16(7-5-15)25(22,23)21-10-8-20(9-11-21)12-17-19-18-14(3)24-17/h4-7,13H,8-12H2,1-3H3/p+1
InChIKeyPCZNDVCJEZYBRV-UHFFFAOYSA-O
XLogP0.59
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
2-methyl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8686777
2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8688135
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
1-propan-2-yl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113072676
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321
2-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole (CID 8819214) is 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole is Cc1nnc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)o1.
What is the InChIKey of 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is PCZNDVCJEZYBRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O3S/c1-13(2)15-4-6-16(7-5-15)25(22,23)21-10-8-20(9-11-21)12-17-19-18-14(3)24-17/h4-7,13H,8-12H2,1-3H3/p+1.
What are the key properties of 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole?
2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 365.48 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8819214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).