About N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide
N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide (PubChem CID 154996747) has the molecular formula C23H22FN5O3S
and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide.
Molecular Properties
| Compound Name | N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide |
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| PubChem CID | 154996747 |
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| Molecular Formula | C23H22FN5O3S |
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| Molecular Weight | 467.53 g/mol |
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| Exact Mass | 467.14 |
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| IUPAC Name | N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide |
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| SMILES | CC(NC(=O)c1ccc(F)cc1)c1cn([C@@H](CC(=O)NO)Cc2csc3ccccc23)nn1 |
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| InChI | InChI=1S/C23H22FN5O3S/c1-14(25-23(31)15-6-8-17(24)9-7-15)20-12-29(28-26-20)18(11-22(30)27-32)10-16-13-33-21-5-3-2-4-19(16)21/h2-9,12-14,18,32H,10-11H2,1H3,(H,25,31)(H,27,30)/t14?,18-/m1/s1 |
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| InChIKey | YCCHFZRVIBIZBY-XPKAQORNSA-N |
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| XLogP | 3.80 |
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| TPSA | 109.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 467.53 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide (CID 154996747) is N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide is CC(NC(=O)c1ccc(F)cc1)c1cn([C@@H](CC(=O)NO)Cc2csc3ccccc23)nn1.
What is the InChIKey of N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide?
The InChIKey is YCCHFZRVIBIZBY-XPKAQORNSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-14(25-23(31)15-6-8-17(24)9-7-15)20-12-29(28-26-20)18(11-22(30)27-32)10-16-13-33-21-5-3-2-4-19(16)21/h2-9,12-14,18,32H,10-11H2,1H3,(H,25,31)(H,27,30)/t14?,18-/m1/s1.
What are the key properties of N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide?
N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide has a molecular weight of 467.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2R)-1-(1-benzothiophen-3-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 154996747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).