About 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione (PubChem CID 53295597) has the molecular formula C26H20N5O5+
and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione.
Molecular Properties
| Compound Name | 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione |
|---|
| PubChem CID | 53295597 |
|---|
| Molecular Formula | C26H20N5O5+ |
|---|
| Molecular Weight | 482.48 g/mol |
|---|
| Exact Mass | 482.15 |
|---|
| IUPAC Name | 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione |
|---|
| SMILES | O=C1CC(NCc2c(=O)o[nH][n+]2-c2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 |
|---|
| InChI | InChI=1S/C26H19N5O5/c32-23-14-20(27-15-21-26(34)36-29-31(21)18-6-2-1-3-7-18)25(33)30(23)17-12-10-16(11-13-17)24-28-19-8-4-5-9-22(19)35-24/h1-13,20,27H,14-15H2/p+1 |
|---|
| InChIKey | GTGMIKBUFLUIRM-UHFFFAOYSA-O |
|---|
| XLogP | 2.47 |
|---|
| TPSA | 125.32 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 482.48 |
| LogP ≤ 5 | 2.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione (CID 53295597) is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione is O=C1CC(NCc2c(=O)o[nH][n+]2-c2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione?
The InChIKey is GTGMIKBUFLUIRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H19N5O5/c32-23-14-20(27-15-21-26(34)36-29-31(21)18-6-2-1-3-7-18)25(33)30(23)17-12-10-16(11-13-17)24-28-19-8-4-5-9-22(19)35-24/h1-13,20,27H,14-15H2/p+1.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione?
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione has a molecular weight of 482.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methylamino]pyrrolidine-2,5-dione is sourced from PubChem (CID 53295597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).