About N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166154730) has the molecular formula C20H17F3N6O4
and a molecular weight of 462.39 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide |
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| PubChem CID | 166154730 |
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| Molecular Formula | C20H17F3N6O4 |
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| Molecular Weight | 462.39 g/mol |
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| Exact Mass | 462.13 |
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| IUPAC Name | N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide |
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| SMILES | NC(N)=NCCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C20H17F3N6O4/c21-20(22,23)12-7-5-11(6-8-12)18-28-15(17(30)26-9-10-27-19(24)25)16(33-18)13-3-1-2-4-14(13)29(31)32/h1-8H,9-10H2,(H,26,30)(H4,24,25,27) |
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| InChIKey | KXNMGSKUYJLXQG-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 162.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 462.39 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 166154730) is N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is NC(N)=NCCNC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is KXNMGSKUYJLXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O4/c21-20(22,23)12-7-5-11(6-8-12)18-28-15(17(30)26-9-10-27-19(24)25)16(33-18)13-3-1-2-4-14(13)29(31)32/h1-8H,9-10H2,(H,26,30)(H4,24,25,27).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).