About methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate
methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate (PubChem CID 168896689) has the molecular formula C24H36N6O6S
and a molecular weight of 536.66 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate |
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| PubChem CID | 168896689 |
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| Molecular Formula | C24H36N6O6S |
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| Molecular Weight | 536.66 g/mol |
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| Exact Mass | 536.24 |
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| IUPAC Name | methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate |
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| SMILES | COC(=O)C(c1cc(N2CCN(Cc3cnc(N4CCC(OS(C)(=O)=O)CC4)nc3)CC2)no1)C(C)C |
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| InChI | InChI=1S/C24H36N6O6S/c1-17(2)22(23(31)34-3)20-13-21(27-35-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(6-8-30)36-37(4,32)33/h13-15,17,19,22H,5-12,16H2,1-4H3 |
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| InChIKey | ODDMBQPWIUJDBA-UHFFFAOYSA-N |
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| XLogP | 1.64 |
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| TPSA | 131.20 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 | 536.66 |
| LogP ≤ 5 | 1.64 |
| 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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Analyze methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate with MolForge
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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]methyl]piperazin-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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate (CID 168896689) is methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-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]methyl]piperazin-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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate is COC(=O)C(c1cc(N2CCN(Cc3cnc(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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate?
The InChIKey is ODDMBQPWIUJDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6S/c1-17(2)22(23(31)34-3)20-13-21(27-35-20)29-11-9-28(10-12-29)16-18-14-25-24(26-15-18)30-7-5-19(6-8-30)36-37(4,32)33/h13-15,17,19,22H,5-12,16H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate?
methyl 3-methyl-2-[3-[4-[[2-(4-methylsulfonyloxypiperidin-1-yl)pyrimidin-5-yl]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate has a molecular weight of 536.66 g/mol, XLogP of 1.64, 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]methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoate is sourced from PubChem (CID 168896689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).