About N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 154856959) has the molecular formula C25H26ClFN4O3
and a molecular weight of 484.96 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide |
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| PubChem CID | 154856959 |
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| Molecular Formula | C25H26ClFN4O3 |
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| Molecular Weight | 484.96 g/mol |
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| Exact Mass | 484.17 |
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| IUPAC Name | N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide |
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| SMILES | C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1 |
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| InChI | InChI=1S/C25H26ClFN4O3/c1-5-22(32)31(21-13-20(34-30-21)25(2,3)4)23(17-12-18(26)15-28-14-17)24(33)29-10-9-16-7-6-8-19(27)11-16/h5-8,11-15,23H,1,9-10H2,2-4H3,(H,29,33) |
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| InChIKey | NQZPCTWJLLTANT-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 88.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 484.96 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide (CID 154856959) is N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is NQZPCTWJLLTANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-5-22(32)31(21-13-20(34-30-21)25(2,3)4)23(17-12-18(26)15-28-14-17)24(33)29-10-9-16-7-6-8-19(27)11-16/h5-8,11-15,23H,1,9-10H2,2-4H3,(H,29,33).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 484.96 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-chloro-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 154856959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).