About N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide
N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide (PubChem CID 24804323) has the molecular formula C36H42ClN5O4
and a molecular weight of 644.22 g/mol. Its IUPAC name is N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide.
Molecular Properties
| Compound Name | N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide |
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| PubChem CID | 24804323 |
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| Molecular Formula | C36H42ClN5O4 |
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| Molecular Weight | 644.22 g/mol |
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| Exact Mass | 643.29 |
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| IUPAC Name | N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide |
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| SMILES | O=C(NCC1CCN(C(=O)NCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1 |
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| InChI | InChI=1S/C36H42ClN5O4/c37-29-10-11-30(28-14-16-40(17-15-28)20-21-42-32-8-4-5-9-33(32)46-25-34(42)43)31(22-29)35(44)38-23-27-12-18-41(19-13-27)36(45)39-24-26-6-2-1-3-7-26/h1-11,22,27-28H,12-21,23-25H2,(H,38,44)(H,39,45) |
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| InChIKey | ZHRDWMWOBFHRJH-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 94.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.22 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide?
The IUPAC name of N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide (CID 24804323) is N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide is O=C(NCC1CCN(C(=O)NCc2ccccc2)CC1)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.
What is the InChIKey of N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide?
The InChIKey is ZHRDWMWOBFHRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O4/c37-29-10-11-30(28-14-16-40(17-15-28)20-21-42-32-8-4-5-9-33(32)46-25-34(42)43)31(22-29)35(44)38-23-27-12-18-41(19-13-27)36(45)39-24-26-6-2-1-3-7-26/h1-11,22,27-28H,12-21,23-25H2,(H,38,44)(H,39,45).
What are the key properties of N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide?
N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide has a molecular weight of 644.22 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 24804323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).