About methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 57490697) has the molecular formula C27H24N4O5S
and a molecular weight of 516.58 g/mol. Its IUPAC name is methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate |
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| PubChem CID | 57490697 |
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| Molecular Formula | C27H24N4O5S |
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| Molecular Weight | 516.58 g/mol |
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| Exact Mass | 516.15 |
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| IUPAC Name | methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate |
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| SMILES | COC(=O)c1ccc(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3coc(C)n3)c2C#N)s1 |
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| InChI | InChI=1S/C27H24N4O5S/c1-17-29-24(16-35-17)21-13-23(18-3-5-19(6-4-18)31-9-11-34-12-10-31)30-26(22(21)14-28)36-15-20-7-8-25(37-20)27(32)33-2/h3-8,13,16H,9-12,15H2,1-2H3 |
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| InChIKey | WNWMZNNQDNBWKR-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 110.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.58 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate (CID 57490697) is methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is COC(=O)c1ccc(COc2nc(-c3ccc(N4CCOCC4)cc3)cc(-c3coc(C)n3)c2C#N)s1.
What is the InChIKey of methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is WNWMZNNQDNBWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-17-29-24(16-35-17)21-13-23(18-3-5-19(6-4-18)31-9-11-34-12-10-31)30-26(22(21)14-28)36-15-20-7-8-25(37-20)27(32)33-2/h3-8,13,16H,9-12,15H2,1-2H3.
What are the key properties of methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate?
methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-cyano-4-(2-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 57490697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).