3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C20H20FN5O3 — CID 55510874

IUPAC3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1F
InChIInChI=1S/C20H20FN5O3/c1-14-2-3-15(12-18(14)21)20-22-19(29-23-20)13-24-8-10-25(11-9-24)16-4-6-17(7-5-16)26(27)28/h2-7,12H,8-11,13H2,1H3
InChIKeyQNFOZMMZVCTZCB-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.41
Rot. Bonds5

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

3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 55510874) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID55510874
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1F
InChIInChI=1S/C20H20FN5O3/c1-14-2-3-15(12-18(14)21)20-22-19(29-23-20)13-24-8-10-25(11-9-24)16-4-6-17(7-5-16)26(27)28/h2-7,12H,8-11,13H2,1H3
InChIKeyQNFOZMMZVCTZCB-UHFFFAOYSA-N
XLogP3.41
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207
[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 134007172
5-[[4-[(1-tert-butylpyrazol-4-yl)methyl]piperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 86895269
N-cyclopropyl-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 46512485
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
(3S)-1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxamide
CID 94162950
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 55510874) is 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is QNFOZMMZVCTZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-14-2-3-15(12-18(14)21)20-22-19(29-23-20)13-24-8-10-25(11-9-24)16-4-6-17(7-5-16)26(27)28/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 397.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55510874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).