About N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide
N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 11642318) has the molecular formula C26H19F3N6O2S
and a molecular weight of 536.54 g/mol. Its IUPAC name is N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
Molecular Properties
| Compound Name | N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide |
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| PubChem CID | 11642318 |
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| Molecular Formula | C26H19F3N6O2S |
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| Molecular Weight | 536.54 g/mol |
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| Exact Mass | 536.12 |
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| IUPAC Name | N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide |
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| SMILES | CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4ccccn4)n3)cccc2s1 |
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| InChI | InChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(6-4-7-21(23)38-25)37-22-13-19(16-8-10-17(11-9-16)26(27,28)29)33-24(34-22)31-14-18-5-2-3-12-30-18/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36) |
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| InChIKey | VBIIEQVIPARGDE-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 101.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 536.54 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide (CID 11642318) is N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(NCc4ccccn4)n3)cccc2s1.
What is the InChIKey of N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is VBIIEQVIPARGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2S/c1-15(36)32-25-35-23-20(6-4-7-21(23)38-25)37-22-13-19(16-8-10-17(11-9-16)26(27,28)29)33-24(34-22)31-14-18-5-2-3-12-30-18/h2-13H,14H2,1H3,(H,31,33,34)(H,32,35,36).
What are the key properties of N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide?
N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 536.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(pyridin-2-ylmethylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 11642318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).