About [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
[(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 139565446) has the molecular formula C29H33N5O3
and a molecular weight of 499.62 g/mol. Its IUPAC name is [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 139565446 |
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| Molecular Formula | C29H33N5O3 |
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| Molecular Weight | 499.62 g/mol |
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| Exact Mass | 499.26 |
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| IUPAC Name | [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone |
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| SMILES | COC(C)(C)Cc1nc(C2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1 |
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| InChI | InChI=1S/C29H33N5O3/c1-20-14-15-22(19-33(20)28(35)23-12-8-9-13-25(23)34-30-16-17-31-34)27-32-24(18-29(2,3)36-4)26(37-27)21-10-6-5-7-11-21/h5-13,16-17,20,22H,14-15,18-19H2,1-4H3/t20-,22?/m1/s1 |
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| InChIKey | BZBIQHRQPNKXBO-PSDZMVHGSA-N |
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| XLogP | 5.30 |
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| TPSA | 86.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 499.62 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 139565446) is [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is COC(C)(C)Cc1nc(C2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)oc1-c1ccccc1.
What is the InChIKey of [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BZBIQHRQPNKXBO-PSDZMVHGSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20-14-15-22(19-33(20)28(35)23-12-8-9-13-25(23)34-30-16-17-31-34)27-32-24(18-29(2,3)36-4)26(37-27)21-10-6-5-7-11-21/h5-13,16-17,20,22H,14-15,18-19H2,1-4H3/t20-,22?/m1/s1.
What are the key properties of [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 499.62 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-[4-(2-methoxy-2-methylpropyl)-5-phenyl-1,3-oxazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 139565446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).