1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone

C22H23N5O5 — CID 55501508

IUPAC1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCOc1ccc(-c2noc(CN3CCN(c4ccc(C(C)=O)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C22H23N5O5/c1-15(28)17-5-8-19(20(13-17)27(29)30)26-11-9-25(10-12-26)14-21-23-22(24-32-21)16-3-6-18(31-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeySPTHGSOZXUFMSH-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.18
Rot. Bonds7

About 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone

1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 55501508) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
PubChem CID55501508
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCOc1ccc(-c2noc(CN3CCN(c4ccc(C(C)=O)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C22H23N5O5/c1-15(28)17-5-8-19(20(13-17)27(29)30)26-11-9-25(10-12-26)14-21-23-22(24-32-21)16-3-6-18(31-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeySPTHGSOZXUFMSH-UHFFFAOYSA-N
XLogP3.18
TPSA114.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 55500762
1-[4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 56805703
1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
CID 47075128
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
4-chloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836793
1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26384049
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone (CID 55501508) is 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone is COc1ccc(-c2noc(CN3CCN(c4ccc(C(C)=O)cc4[N+](=O)[O-])CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is SPTHGSOZXUFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-15(28)17-5-8-19(20(13-17)27(29)30)26-11-9-25(10-12-26)14-21-23-22(24-32-21)16-3-6-18(31-2)7-4-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 437.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 55501508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).