About 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid (PubChem CID 155057706) has the molecular formula C26H23FN6O5S
and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid.
Molecular Properties
| Compound Name | 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid |
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| PubChem CID | 155057706 |
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| Molecular Formula | C26H23FN6O5S |
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| Molecular Weight | 550.57 g/mol |
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| Exact Mass | 550.14 |
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| IUPAC Name | 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid |
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| SMILES | COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5cnc(OC)nc5)cc4s3)cc(C)cc2n1 |
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| InChI | InChI=1S/C26H23FN6O5S/c1-13-5-16(23-19(6-13)31-22(36-3)11-28-23)24-32-18-7-17(27)20(8-21(18)39-24)38-12-14(2)33(26(34)35)15-9-29-25(37-4)30-10-15/h5-11,14H,12H2,1-4H3,(H,34,35) |
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| InChIKey | LXBFFXPVRKDJRO-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 132.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 550.57 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?
The IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid (CID 155057706) is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid.
What is the SMILES notation for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?
The canonical SMILES for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5cnc(OC)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?
The InChIKey is LXBFFXPVRKDJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O5S/c1-13-5-16(23-19(6-13)31-22(36-3)11-28-23)24-32-18-7-17(27)20(8-21(18)39-24)38-12-14(2)33(26(34)35)15-9-29-25(37-4)30-10-15/h5-11,14H,12H2,1-4H3,(H,34,35).
What are the key properties of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?
1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid has a molecular weight of 550.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid is sourced from PubChem (CID 155057706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).