About 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 87127595) has the molecular formula C28H26FN7O2S
and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea.
Molecular Properties
| Compound Name | 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea |
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| PubChem CID | 87127595 |
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| Molecular Formula | C28H26FN7O2S |
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| Molecular Weight | 543.63 g/mol |
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| Exact Mass | 543.19 |
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| IUPAC Name | 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea |
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| SMILES | Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)cc3F)ccn2)cn1 |
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| InChI | InChI=1S/C28H26FN7O2S/c1-35-17-18(16-31-35)24-15-21(9-10-30-24)38-25-8-5-19(13-22(25)29)32-27(37)34-28-33-23-7-6-20(14-26(23)39-28)36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12H2,1H3,(H2,32,33,34,37) |
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| InChIKey | XJAFCWNTBWYJOT-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 97.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 543.63 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea (CID 87127595) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCCCC6)cc5s4)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is XJAFCWNTBWYJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S/c1-35-17-18(16-31-35)24-15-21(9-10-30-24)38-25-8-5-19(13-22(25)29)32-27(37)34-28-33-23-7-6-20(14-26(23)39-28)36-11-3-2-4-12-36/h5-10,13-17H,2-4,11-12H2,1H3,(H2,32,33,34,37).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 543.63 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-piperidin-1-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 87127595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).