1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone

C22H24N4O4S — CID 78818485

IUPAC1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4cccc(C)c4)o3)CC2)cc1
InChIInChI=1S/C22H24N4O4S/c1-16-4-3-5-19(14-16)22-24-23-21(30-22)15-25-10-12-26(13-11-25)31(28,29)20-8-6-18(7-9-20)17(2)27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyGYJZEPCKSLCHSQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.75
Rot. Bonds6

About 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 78818485) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID78818485
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4cccc(C)c4)o3)CC2)cc1
InChIInChI=1S/C22H24N4O4S/c1-16-4-3-5-19(14-16)22-24-23-21(30-22)15-25-10-12-26(13-11-25)31(28,29)20-8-6-18(7-9-20)17(2)27/h3-9,14H,10-13,15H2,1-2H3
InChIKeyGYJZEPCKSLCHSQ-UHFFFAOYSA-N
XLogP2.75
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone with MolForge

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Related Compounds

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
1-[4-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 78788137
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8688135
(3-methylphenyl)-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395665
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
3-[[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 55634478
N-[4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 110395637
2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 27125233
2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8997319
2-[(4-benzylpiperidin-1-yl)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 71901584
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
2-(3-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 78826415

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 78818485) is 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4cccc(C)c4)o3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is GYJZEPCKSLCHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-16-4-3-5-19(14-16)22-24-23-21(30-22)15-25-10-12-26(13-11-25)31(28,29)20-8-6-18(7-9-20)17(2)27/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 440.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 78818485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).