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

C21H21N5O4 — CID 42691954

IUPAC[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(-c2nc(CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)no2)cc1
InChIInChI=1S/C21H21N5O4/c1-15-5-7-16(8-6-15)20-22-19(23-30-20)14-24-9-11-25(12-10-24)21(27)17-3-2-4-18(13-17)26(28)29/h2-8,13H,9-12,14H2,1H3
InChIKeyBRXOHCFZOVZDCV-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.91
Rot. Bonds5

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

[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 42691954) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID42691954
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(-c2nc(CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)no2)cc1
InChIInChI=1S/C21H21N5O4/c1-15-5-7-16(8-6-15)20-22-19(23-30-20)14-24-9-11-25(12-10-24)21(27)17-3-2-4-18(13-17)26(28)29/h2-8,13H,9-12,14H2,1H3
InChIKeyBRXOHCFZOVZDCV-UHFFFAOYSA-N
XLogP2.91
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42691953
(3-fluorophenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879634
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342700
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 3116853
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
(4-ethylpiperazin-1-yl)-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrol-2-yl]methanone
CID 53138332

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 42691954) is [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is Cc1ccc(-c2nc(CN3CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)no2)cc1.
What is the InChIKey of [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is BRXOHCFZOVZDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-15-5-7-16(8-6-15)20-22-19(23-30-20)14-24-9-11-25(12-10-24)21(27)17-3-2-4-18(13-17)26(28)29/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 407.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 42691954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).