About 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide (PubChem CID 159873087) has the molecular formula C23H22BrF2N5O3S
and a molecular weight of 566.43 g/mol. Its IUPAC name is 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide.
Molecular Properties
| Compound Name | 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide |
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| PubChem CID | 159873087 |
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| Molecular Formula | C23H22BrF2N5O3S |
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| Molecular Weight | 566.43 g/mol |
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| Exact Mass | 565.06 |
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| IUPAC Name | 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide |
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| SMILES | N#Cc1ccc(-n2c(Br)cnc2SC(F)(F)C(=O)CCC(=O)NCCNCCO)c2ccccc12 |
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| InChI | InChI=1S/C23H22BrF2N5O3S/c24-20-14-30-22(31(20)18-6-5-15(13-27)16-3-1-2-4-17(16)18)35-23(25,26)19(33)7-8-21(34)29-10-9-28-11-12-32/h1-6,14,28,32H,7-12H2,(H,29,34) |
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| InChIKey | QARGMYITUWTUIR-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 120.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.43 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide?
The IUPAC name of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide (CID 159873087) is 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide.
What is the SMILES notation for 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide?
The canonical SMILES for 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide is N#Cc1ccc(-n2c(Br)cnc2SC(F)(F)C(=O)CCC(=O)NCCNCCO)c2ccccc12.
What is the InChIKey of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide?
The InChIKey is QARGMYITUWTUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF2N5O3S/c24-20-14-30-22(31(20)18-6-5-15(13-27)16-3-1-2-4-17(16)18)35-23(25,26)19(33)7-8-21(34)29-10-9-28-11-12-32/h1-6,14,28,32H,7-12H2,(H,29,34).
What are the key properties of 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide?
5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide has a molecular weight of 566.43 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-1-(4-cyanonaphthalen-1-yl)imidazol-2-yl]sulfanyl-5,5-difluoro-N-[2-(2-hydroxyethylamino)ethyl]-4-oxopentanamide is sourced from PubChem (CID 159873087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).