3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide

C23H24N6O5 — CID 55682830

IUPAC3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H24N6O5/c1-16(23-25-21(26-34-23)17-6-3-2-4-7-17)27-10-12-28(13-11-27)20(30)15-24-22(31)18-8-5-9-19(14-18)29(32)33/h2-9,14,16H,10-13,15H2,1H3,(H,24,31)
InChIKeyVKCGJRSFFIHXLB-UHFFFAOYSA-N
MW464.48 g/mol
LogP2.28
Rot. Bonds7

About 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide

3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 55682830) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
PubChem CID55682830
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide
SMILESCC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H24N6O5/c1-16(23-25-21(26-34-23)17-6-3-2-4-7-17)27-10-12-28(13-11-27)20(30)15-24-22(31)18-8-5-9-19(14-18)29(32)33/h2-9,14,16H,10-13,15H2,1H3,(H,24,31)
InChIKeyVKCGJRSFFIHXLB-UHFFFAOYSA-N
XLogP2.28
TPSA134.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

(E)-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 55682933
4-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119857105
4-methyl-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 55682874
7-amino-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]heptan-1-one
CID 119857095
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
2-methyl-N-[3-oxo-3-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propyl]benzamide
CID 46446055
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56575096
2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55432670
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 55636664
2-naphthalen-2-yloxy-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 46402909
2-methyl-3-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119857124

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide (CID 55682830) is 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide is CC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is VKCGJRSFFIHXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-16(23-25-21(26-34-23)17-6-3-2-4-7-17)27-10-12-28(13-11-27)20(30)15-24-22(31)18-8-5-9-19(14-18)29(32)33/h2-9,14,16H,10-13,15H2,1H3,(H,24,31).
What are the key properties of 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide?
3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 464.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 55682830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).