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

C21H23BrN4O3S — CID 46614404

IUPAC2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccccc4Br)o3)CC2)c(C)c1
InChIInChI=1S/C21H23BrN4O3S/c1-15-7-8-19(16(2)13-15)30(27,28)26-11-9-25(10-12-26)14-20-23-24-21(29-20)17-5-3-4-6-18(17)22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMQYFYOHSAGBTRC-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.62
Rot. Bonds5

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

2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 46614404) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID46614404
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccccc4Br)o3)CC2)c(C)c1
InChIInChI=1S/C21H23BrN4O3S/c1-15-7-8-19(16(2)13-15)30(27,28)26-11-9-25(10-12-26)14-20-23-24-21(29-20)17-5-3-4-6-18(17)22/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMQYFYOHSAGBTRC-UHFFFAOYSA-N
XLogP3.62
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 110395943
2-(2-bromophenyl)-5-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 37067559
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8692407
2-(2-chlorophenyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 27128804
2-[[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 110395949
1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30807595
2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30666212
2-(2-bromophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643063
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 22432453
1-(2,4-dimethylphenyl)sulfonyl-4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazine
CID 29339887
3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 90571985

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole (CID 46614404) is 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccccc4Br)o3)CC2)c(C)c1.
What is the InChIKey of 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is MQYFYOHSAGBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-15-7-8-19(16(2)13-15)30(27,28)26-11-9-25(10-12-26)14-20-23-24-21(29-20)17-5-3-4-6-18(17)22/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 491.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 46614404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).