6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

C22H22N6O6S — CID 24627201

IUPAC6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)CC3)n2)cc1
InChIInChI=1S/C22H22N6O6S/c1-33-15-4-2-14(3-5-15)20-25-19(34-26-20)13-27-8-10-28(11-9-27)35(31,32)16-6-7-17-18(12-16)24-22(30)21(29)23-17/h2-7,12H,8-11,13H2,1H3,(H,23,29)(H,24,30)
InChIKeyKEULWALYJHKWDC-UHFFFAOYSA-N
MW498.52 g/mol
LogP0.78
Rot. Bonds6

About 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 24627201) has the molecular formula C22H22N6O6S and a molecular weight of 498.52 g/mol. Its IUPAC name is 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID24627201
Molecular FormulaC22H22N6O6S
Molecular Weight498.52 g/mol
Exact Mass498.13
IUPAC Name6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCOc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)CC3)n2)cc1
InChIInChI=1S/C22H22N6O6S/c1-33-15-4-2-14(3-5-15)20-25-19(34-26-20)13-27-8-10-28(11-9-27)35(31,32)16-6-7-17-18(12-16)24-22(30)21(29)23-17/h2-7,12H,8-11,13H2,1H3,(H,23,29)(H,24,30)
InChIKeyKEULWALYJHKWDC-UHFFFAOYSA-N
XLogP0.78
TPSA154.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
3-(4-methoxyphenyl)-5-[[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 24627197
3-(4-methoxyphenyl)-5-[[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55689416
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 17493708
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
5-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 43056133
6-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
CID 24656784
2-(4-chlorophenyl)sulfonyl-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 24614338
4-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075377
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (CID 24627201) is 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is COc1ccc(-c2noc(CN3CCN(S(=O)(=O)c4ccc5[nH]c(=O)c(=O)[nH]c5c4)CC3)n2)cc1.
What is the InChIKey of 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is KEULWALYJHKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O6S/c1-33-15-4-2-14(3-5-15)20-25-19(34-26-20)13-27-8-10-28(11-9-27)35(31,32)16-6-7-17-18(12-16)24-22(30)21(29)23-17/h2-7,12H,8-11,13H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 498.52 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 24627201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).