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

C20H22N4O3S — CID 8692407

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)o2)c1
InChIInChI=1S/C20H22N4O3S/c1-16-6-5-7-17(14-16)20-22-21-19(27-20)15-23-10-12-24(13-11-23)28(25,26)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3
InChIKeyLVGGCWUZUATKSA-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.55
Rot. Bonds5

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

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 8692407) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID8692407
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)o2)c1
InChIInChI=1S/C20H22N4O3S/c1-16-6-5-7-17(14-16)20-22-21-19(27-20)15-23-10-12-24(13-11-23)28(25,26)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3
InChIKeyLVGGCWUZUATKSA-UHFFFAOYSA-N
XLogP2.55
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 78818485
2-[(4-benzylpiperidin-1-yl)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 71901584
2-(3-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 78826415
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8688135
2-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110658604
(3-methylphenyl)-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395665
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8743178
2-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8997319
2-methyl-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8692277
2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 27125233
2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 46614404
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 8692407) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)o2)c1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is LVGGCWUZUATKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-16-6-5-7-17(14-16)20-22-21-19(27-20)15-23-10-12-24(13-11-23)28(25,26)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 398.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8692407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).