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

C21H23N5O4 — CID 46573079

IUPAC3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
InChIInChI=1S/C21H23N5O4/c1-2-29-19-9-3-16(4-10-19)21-22-20(30-23-21)15-24-11-13-25(14-12-24)17-5-7-18(8-6-17)26(27)28/h3-10H,2,11-15H2,1H3
InChIKeyBPEJXLRRTUJBFO-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.37
Rot. Bonds7

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

3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 46573079) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID46573079
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1
InChIInChI=1S/C21H23N5O4/c1-2-29-19-9-3-16(4-10-19)21-22-20(30-23-21)15-24-11-13-25(14-12-24)17-5-7-18(8-6-17)26(27)28/h3-10H,2,11-15H2,1H3
InChIKeyBPEJXLRRTUJBFO-UHFFFAOYSA-N
XLogP3.37
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969607
3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015623
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 55571906
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 46572988
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
3-(4-ethoxyphenyl)-5-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55571690
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
N-(4-ethoxyphenyl)-4-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 50780303

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 46573079) is 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BPEJXLRRTUJBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-2-29-19-9-3-16(4-10-19)21-22-20(30-23-21)15-24-11-13-25(14-12-24)17-5-7-18(8-6-17)26(27)28/h3-10H,2,11-15H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 409.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 46573079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).