About [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid (PubChem CID 155057773) has the molecular formula C26H23FN6O4S
and a molecular weight of 534.57 g/mol. Its IUPAC name is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid.
Molecular Properties
| Compound Name | [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid |
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| PubChem CID | 155057773 |
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| Molecular Formula | C26H23FN6O4S |
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| Molecular Weight | 534.57 g/mol |
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| Exact Mass | 534.15 |
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| IUPAC Name | [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid |
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| SMILES | COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(C)nc5)cc4s3)cc(C)cc2n1 |
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| InChI | InChI=1S/C26H23FN6O4S/c1-13-5-17(24-20(6-13)31-23(36-4)11-30-24)25-32-19-7-18(27)21(8-22(19)38-25)37-12-14(2)33(26(34)35)16-9-28-15(3)29-10-16/h5-11,14H,12H2,1-4H3,(H,34,35)/t14-/m1/s1 |
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| InChIKey | XWTIQMIRUNMZAB-CQSZACIVSA-N |
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| XLogP | 5.41 |
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| TPSA | 123.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.57 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid?
The IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid (CID 155057773) is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid.
What is the SMILES notation for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid?
The canonical SMILES for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(C)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid?
The InChIKey is XWTIQMIRUNMZAB-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23FN6O4S/c1-13-5-17(24-20(6-13)31-23(36-4)11-30-24)25-32-19-7-18(27)21(8-22(19)38-25)37-12-14(2)33(26(34)35)16-9-28-15(3)29-10-16/h5-11,14H,12H2,1-4H3,(H,34,35)/t14-/m1/s1.
What are the key properties of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid?
[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid has a molecular weight of 534.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid is sourced from PubChem (CID 155057773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).