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

C19H18FN5O5S — CID 55626696

IUPAC5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C19H18FN5O5S/c20-16-6-1-2-7-17(16)31(28,29)24-10-8-23(9-11-24)13-18-21-19(22-30-18)14-4-3-5-15(12-14)25(26)27/h1-7,12H,8-11,13H2
InChIKeyNZKLGHQMJNTCSV-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.29
Rot. Bonds6

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

5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 55626696) has the molecular formula C19H18FN5O5S and a molecular weight of 447.45 g/mol. Its IUPAC name is 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID55626696
Molecular FormulaC19H18FN5O5S
Molecular Weight447.45 g/mol
Exact Mass447.10
IUPAC Name5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cccc(-c2noc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C19H18FN5O5S/c20-16-6-1-2-7-17(16)31(28,29)24-10-8-23(9-11-24)13-18-21-19(22-30-18)14-4-3-5-15(12-14)25(26)27/h1-7,12H,8-11,13H2
InChIKeyNZKLGHQMJNTCSV-UHFFFAOYSA-N
XLogP2.29
TPSA122.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-[(4-benzylsulfonylpiperazin-1-yl)methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 55625629
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
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
5-(1,4-diazepan-1-ylmethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906393
5-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78835973
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 17493708
5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 24680085
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
5-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55487592
3-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 39061235

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 55626696) is 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is O=[N+]([O-])c1cccc(-c2noc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)n2)c1.
What is the InChIKey of 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is NZKLGHQMJNTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O5S/c20-16-6-1-2-7-17(16)31(28,29)24-10-8-23(9-11-24)13-18-21-19(22-30-18)14-4-3-5-15(12-14)25(26)27/h1-7,12H,8-11,13H2.
What are the key properties of 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 447.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 55626696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).