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

C20H20N6O7S — CID 55735194

IUPAC5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1
InChIInChI=1S/C20H20N6O7S/c1-14-2-5-17(26(29)30)12-18(14)34(31,32)24-10-8-23(9-11-24)13-19-21-20(22-33-19)15-3-6-16(7-4-15)25(27)28/h2-7,12H,8-11,13H2,1H3
InChIKeyKOSHCHAZJUCNFQ-UHFFFAOYSA-N
MW488.48 g/mol
LogP2.37
Rot. Bonds7

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

5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 55735194) has the molecular formula C20H20N6O7S and a molecular weight of 488.48 g/mol. Its IUPAC name is 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID55735194
Molecular FormulaC20H20N6O7S
Molecular Weight488.48 g/mol
Exact Mass488.11
IUPAC Name5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1
InChIInChI=1S/C20H20N6O7S/c1-14-2-5-17(26(29)30)12-18(14)34(31,32)24-10-8-23(9-11-24)13-19-21-20(22-33-19)15-3-6-16(7-4-15)25(27)28/h2-7,12H,8-11,13H2,1H3
InChIKeyKOSHCHAZJUCNFQ-UHFFFAOYSA-N
XLogP2.37
TPSA165.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901874
5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55626696
2-(4-fluorophenyl)-5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 27178275
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625614
4-(4-chlorophenyl)-2-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 30463630
5-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16608383
N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926956
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 38144326
5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole (CID 55735194) is 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1.
What is the InChIKey of 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is KOSHCHAZJUCNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O7S/c1-14-2-5-17(26(29)30)12-18(14)34(31,32)24-10-8-23(9-11-24)13-19-21-20(22-33-19)15-3-6-16(7-4-15)25(27)28/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole?
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 488.48 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55735194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).