About 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide
5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide (PubChem CID 174239477) has the molecular formula C28H27N5O4
and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide |
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| PubChem CID | 174239477 |
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| Molecular Formula | C28H27N5O4 |
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| Molecular Weight | 497.56 g/mol |
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| Exact Mass | 497.21 |
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| IUPAC Name | 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide |
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| SMILES | CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C(N)=O)nc3)cc2)on1 |
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| InChI | InChI=1S/C28H27N5O4/c1-19(36-26-4-2-3-15-35-26)28-30-13-14-33(28)18-23-16-25(37-32-23)22-10-7-20(8-11-22)5-6-21-9-12-24(27(29)34)31-17-21/h7-14,16-17,19,26H,2-4,15,18H2,1H3,(H2,29,34) |
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| InChIKey | VGDHJVKAYMRZSS-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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| TPSA | 118.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 497.56 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide?
The IUPAC name of 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide (CID 174239477) is 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide is CC(OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(C(N)=O)nc3)cc2)on1.
What is the InChIKey of 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide?
The InChIKey is VGDHJVKAYMRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-19(36-26-4-2-3-15-35-26)28-30-13-14-33(28)18-23-16-25(37-32-23)22-10-7-20(8-11-22)5-6-21-9-12-24(27(29)34)31-17-21/h7-14,16-17,19,26H,2-4,15,18H2,1H3,(H2,29,34).
What are the key properties of 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide?
5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 174239477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).