About 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide
2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide (PubChem CID 121272560) has the molecular formula C29H27FN6O3S
and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide |
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| PubChem CID | 121272560 |
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| Molecular Formula | C29H27FN6O3S |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.18 |
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| IUPAC Name | 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide |
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| SMILES | [H]N=S(=O)(c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1)C1CN(C)C1 |
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| InChI | InChI=1S/C29H27FN6O3S/c1-35-16-25(17-35)40(31,38)24-7-3-19(4-8-24)20-2-6-23(33-14-20)15-34-28(37)18-36-26-9-5-22(30)12-21(26)13-27(36)29-32-10-11-39-29/h2-14,25,31H,15-18H2,1H3,(H,34,37) |
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| InChIKey | CDEKTQLGOPZKER-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 117.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.64 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide?
The IUPAC name of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide (CID 121272560) is 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide is [H]N=S(=O)(c1ccc(-c2ccc(CNC(=O)Cn3c(-c4ncco4)cc4cc(F)ccc43)nc2)cc1)C1CN(C)C1.
What is the InChIKey of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide?
The InChIKey is CDEKTQLGOPZKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-35-16-25(17-35)40(31,38)24-7-3-19(4-8-24)20-2-6-23(33-14-20)15-34-28(37)18-36-26-9-5-22(30)12-21(26)13-27(36)29-32-10-11-39-29/h2-14,25,31H,15-18H2,1H3,(H,34,37).
What are the key properties of 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide?
2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide has a molecular weight of 558.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(1,3-oxazol-2-yl)indol-1-yl]-N-[[5-[4-[(1-methylazetidin-3-yl)sulfonimidoyl]phenyl]-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 121272560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).