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

C20H20N6O4 — CID 86969607

IUPAC4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)CC2)cc1
InChIInChI=1S/C20H20N6O4/c21-19(27)14-1-5-16(6-2-14)25-11-9-24(10-12-25)13-18-22-20(23-30-18)15-3-7-17(8-4-15)26(28)29/h1-8H,9-13H2,(H2,21,27)
InChIKeyYQEKSZFKXXOQKA-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.07
Rot. Bonds6

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

4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 86969607) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
PubChem CID86969607
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)CC2)cc1
InChIInChI=1S/C20H20N6O4/c21-19(27)14-1-5-16(6-2-14)25-11-9-24(10-12-25)13-18-22-20(23-30-18)15-3-7-17(8-4-15)26(28)29/h1-8H,9-13H2,(H2,21,27)
InChIKeyYQEKSZFKXXOQKA-UHFFFAOYSA-N
XLogP2.07
TPSA131.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.07
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

3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
4-[4-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969602
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
5-[[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55735194
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
CID 47075128
1-[4-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 55501508
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9088254
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide (CID 86969607) is 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(Cc3nc(-c4ccc([N+](=O)[O-])cc4)no3)CC2)cc1.
What is the InChIKey of 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is YQEKSZFKXXOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c21-19(27)14-1-5-16(6-2-14)25-11-9-24(10-12-25)13-18-22-20(23-30-18)15-3-7-17(8-4-15)26(28)29/h1-8H,9-13H2,(H2,21,27).
What are the key properties of 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide?
4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 408.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 86969607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).