About N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 53318372) has the molecular formula C36H34ClN5O3
and a molecular weight of 620.15 g/mol. Its IUPAC name is N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.
Molecular Properties
| Compound Name | N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide |
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| PubChem CID | 53318372 |
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| Molecular Formula | C36H34ClN5O3 |
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| Molecular Weight | 620.15 g/mol |
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| Exact Mass | 619.24 |
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| IUPAC Name | N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide |
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| SMILES | COc1cccc(Cl)c1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1 |
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| InChI | InChI=1S/C36H34ClN5O3/c1-22(2)28-17-24(19-38)18-30-34(28)45-36(41-30)26-9-7-25(8-10-26)35(43)40-20-23-13-15-42(16-14-23)32-12-11-27(21-39-32)33-29(37)5-4-6-31(33)44-3/h4-12,17-18,21-23H,13-16,20H2,1-3H3,(H,40,43) |
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| InChIKey | XLZSPUKKFAMRLY-UHFFFAOYSA-N |
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| XLogP | 7.86 |
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| TPSA | 104.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.15 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 53318372) is N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is COc1cccc(Cl)c1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1.
What is the InChIKey of N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The InChIKey is XLZSPUKKFAMRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN5O3/c1-22(2)28-17-24(19-38)18-30-34(28)45-36(41-30)26-9-7-25(8-10-26)35(43)40-20-23-13-15-42(16-14-23)32-12-11-27(21-39-32)33-29(37)5-4-6-31(33)44-3/h4-12,17-18,21-23H,13-16,20H2,1-3H3,(H,40,43).
What are the key properties of N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 620.15 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(2-chloro-6-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 53318372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).