1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one

C21H26N6O6 — CID 46278474

About 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one

1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 46278474) has the molecular formula C21H26N6O6 and a molecular weight of 458.48 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 46278474
• Molecular Formula: C21H26N6O6
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: O=C(CCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1)N1CCOCC1
• InChI: InChI=1S/C21H26N6O6/c28-20(25-11-13-32-14-12-25)6-5-19-22-18(23-33-19)15-24-7-9-26(10-8-24)21(29)16-1-3-17(4-2-16)27(30)31/h1-4H,5-15H2
• InChIKey: FSVBYAMBMQLZGN-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 135.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one (CID 46278474) is 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)no1)N1CCOCC1.

What is the InChIKey of 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is FSVBYAMBMQLZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O6/c28-20(25-11-13-32-14-12-25)6-5-19-22-18(23-33-19)15-24-7-9-26(10-8-24)21(29)16-1-3-17(4-2-16)27(30)31/h1-4H,5-15H2.

What are the key properties of 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one?

1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 458.48 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 46278474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).