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

C24H25N5O5 — CID 3439077

IUPAC1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C(C)C2)no1
InChIInChI=1S/C24H25N5O5/c1-15-6-4-5-7-19(15)23-25-21(26-34-23)13-22(30)27-10-11-28(17(3)14-27)24(31)18-9-8-16(2)20(12-18)29(32)33/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyIKBHOIJGGBEAKG-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.18
Rot. Bonds5

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

1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 3439077) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
PubChem CID3439077
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C(C)C2)no1
InChIInChI=1S/C24H25N5O5/c1-15-6-4-5-7-19(15)23-25-21(26-34-23)13-22(30)27-10-11-28(17(3)14-27)24(31)18-9-8-16(2)20(12-18)29(32)33/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyIKBHOIJGGBEAKG-UHFFFAOYSA-N
XLogP3.18
TPSA122.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone (CID 3439077) is 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone is Cc1ccccc1-c1nc(CC(=O)N2CCN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C(C)C2)no1.
What is the InChIKey of 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The InChIKey is IKBHOIJGGBEAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-15-6-4-5-7-19(15)23-25-21(26-34-23)13-22(30)27-10-11-28(17(3)14-27)24(31)18-9-8-16(2)20(12-18)29(32)33/h4-9,12,17H,10-11,13-14H2,1-3H3.
What are the key properties of 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 463.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 3439077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).