About N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide
N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide (PubChem CID 1166641) has the molecular formula C29H28FN5O3S
and a molecular weight of 545.64 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide.
Molecular Properties
| Compound Name | N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide |
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| PubChem CID | 1166641 |
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| Molecular Formula | C29H28FN5O3S |
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| Molecular Weight | 545.64 g/mol |
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| Exact Mass | 545.19 |
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| IUPAC Name | N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide |
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| SMILES | CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1 |
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| InChI | InChI=1S/C29H28FN5O3S/c1-18-5-4-6-19(2)28(18)34-27(38)17-39-29-31-15-25(21-7-9-22(30)10-8-21)35(29)16-26(37)33-24-13-11-23(12-14-24)32-20(3)36/h4-15H,16-17H2,1-3H3,(H,32,36)(H,33,37)(H,34,38) |
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| InChIKey | DRPADJNVZJHVKA-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 105.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.64 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide (CID 1166641) is N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide is CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide?
The InChIKey is DRPADJNVZJHVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-18-5-4-6-19(2)28(18)34-27(38)17-39-29-31-15-25(21-7-9-22(30)10-8-21)35(29)16-26(37)33-24-13-11-23(12-14-24)32-20(3)36/h4-15H,16-17H2,1-3H3,(H,32,36)(H,33,37)(H,34,38).
What are the key properties of N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide?
N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide has a molecular weight of 545.64 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(4-fluorophenyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 1166641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).