N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide

C26H30N6O5 — CID 24793624

About N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide

N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 24793624) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 24793624
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: CCN(Cc1ccccc1)C(=O)CCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1
• InChI: InChI=1S/C26H30N6O5/c1-2-30(18-20-6-4-3-5-7-20)25(33)13-12-24-27-23(28-37-24)19-29-14-16-31(17-15-29)26(34)21-8-10-22(11-9-21)32(35)36/h3-11H,2,12-19H2,1H3
• InChIKey: JOKYYMSJEOTJRU-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 125.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 24793624) is N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide is CCN(Cc1ccccc1)C(=O)CCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1.

What is the InChIKey of N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is JOKYYMSJEOTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-2-30(18-20-6-4-3-5-7-20)25(33)13-12-24-27-23(28-37-24)19-29-14-16-31(17-15-29)26(34)21-8-10-22(11-9-21)32(35)36/h3-11H,2,12-19H2,1H3.

What are the key properties of N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide?

N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 506.56 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-ethyl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 24793624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).