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

C21H22N4O4S — CID 112804268

IUPAC1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C21H22N4O4S/c1-16(26)17-7-9-19(10-8-17)30(27,28)25-13-11-24(12-14-25)15-20-22-21(29-23-20)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3
InChIKeyWNCIQZXRZHADPQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.45
Rot. Bonds6

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

1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 112804268) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID112804268
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C21H22N4O4S/c1-16(26)17-7-9-19(10-8-17)30(27,28)25-13-11-24(12-14-25)15-20-22-21(29-23-20)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3
InChIKeyWNCIQZXRZHADPQ-UHFFFAOYSA-N
XLogP2.45
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 112804232
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
1-[4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 31380445
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 42879831
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
1-[4-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 78818485
1-[4-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 53130647
1-[4-[4-(2,5-diphenyl-[1,3]oxazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 139582970
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 112815197

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 112804268) is 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is WNCIQZXRZHADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-16(26)17-7-9-19(10-8-17)30(27,28)25-13-11-24(12-14-25)15-20-22-21(29-23-20)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3.
What are the key properties of 1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 426.50 g/mol, XLogP of 2.45, 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-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 112804268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).