About N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 164981342) has the molecular formula C30H27FN4O3S
and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide |
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| PubChem CID | 164981342 |
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| Molecular Formula | C30H27FN4O3S |
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| Molecular Weight | 542.64 g/mol |
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| Exact Mass | 542.18 |
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| IUPAC Name | N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide |
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| SMILES | O=C(N[C@@H](CCCCCC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1 |
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| InChI | InChI=1S/C30H27FN4O3S/c31-22-9-6-12-26(37)28(22)25(36)11-3-1-2-10-23(35-30(38)27-17-32-18-39-27)29-33-16-24(34-29)21-14-13-19-7-4-5-8-20(19)15-21/h4-9,12-18,23,37H,1-3,10-11H2,(H,33,34)(H,35,38)/t23-/m0/s1 |
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| InChIKey | RPMYIAFBANEZPY-QHCPKHFHSA-N |
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| XLogP | 6.84 |
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| TPSA | 107.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 542.64 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 164981342) is N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CCCCCC(=O)c1c(O)cccc1F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1.
What is the InChIKey of N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RPMYIAFBANEZPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27FN4O3S/c31-22-9-6-12-26(37)28(22)25(36)11-3-1-2-10-23(35-30(38)27-17-32-18-39-27)29-33-16-24(34-29)21-14-13-19-7-4-5-8-20(19)15-21/h4-9,12-18,23,37H,1-3,10-11H2,(H,33,34)(H,35,38)/t23-/m0/s1.
What are the key properties of N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-(2-fluoro-6-hydroxyphenyl)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164981342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).