About methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate
methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate (PubChem CID 168896315) has the molecular formula C24H35N5O7S
and a molecular weight of 537.64 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate.
Molecular Properties
| Compound Name | methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate |
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| PubChem CID | 168896315 |
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| Molecular Formula | C24H35N5O7S |
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| Molecular Weight | 537.64 g/mol |
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| Exact Mass | 537.23 |
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| IUPAC Name | methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate |
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| SMILES | COC(=O)C(c1cc(N2CCC(Oc3cnc(N4CCC(OS(C)(=O)=O)CC4)nc3)CC2)no1)C(C)C |
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| InChI | InChI=1S/C24H35N5O7S/c1-16(2)22(23(30)33-3)20-13-21(27-35-20)28-9-5-17(6-10-28)34-19-14-25-24(26-15-19)29-11-7-18(8-12-29)36-37(4,31)32/h13-18,22H,5-12H2,1-4H3 |
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| InChIKey | OFWYMHRGBWTQQH-UHFFFAOYSA-N |
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| XLogP | 2.37 |
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| TPSA | 137.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.64 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate (CID 168896315) is methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(N2CCC(Oc3cnc(N4CCC(OS(C)(=O)=O)CC4)nc3)CC2)no1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
The InChIKey is OFWYMHRGBWTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S/c1-16(2)22(23(30)33-3)20-13-21(27-35-20)28-9-5-17(6-10-28)34-19-14-25-24(26-15-19)29-11-7-18(8-12-29)36-37(4,31)32/h13-18,22H,5-12H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate has a molecular weight of 537.64 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-[4-[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 168896315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).