About N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide (PubChem CID 44535500) has the molecular formula C33H39N5O3S
and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide.
Molecular Properties
| Compound Name | N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide |
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| PubChem CID | 44535500 |
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| Molecular Formula | C33H39N5O3S |
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| Molecular Weight | 585.77 g/mol |
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| Exact Mass | 585.28 |
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| IUPAC Name | N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide |
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| SMILES | COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4ccsc4)N4CCN(c5ccccc5)CC4)CC3)c2c1 |
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| InChI | InChI=1S/C33H39N5O3S/c1-41-27-7-8-30-29(21-27)28(9-13-34-30)31(39)22-36-14-10-25(11-15-36)35-33(40)32(24-12-20-42-23-24)38-18-16-37(17-19-38)26-5-3-2-4-6-26/h2-9,12-13,20-21,23,25,31-32,39H,10-11,14-19,22H2,1H3,(H,35,40)/t31-,32?/m0/s1 |
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| InChIKey | PKSBJDPVLRNNHF-CYZZXXEPSA-N |
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| XLogP | 4.48 |
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| TPSA | 81.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.77 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide?
The IUPAC name of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide (CID 44535500) is N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4ccsc4)N4CCN(c5ccccc5)CC4)CC3)c2c1.
What is the InChIKey of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide?
The InChIKey is PKSBJDPVLRNNHF-CYZZXXEPSA-N. The full InChI is InChI=1S/C33H39N5O3S/c1-41-27-7-8-30-29(21-27)28(9-13-34-30)31(39)22-36-14-10-25(11-15-36)35-33(40)32(24-12-20-42-23-24)38-18-16-37(17-19-38)26-5-3-2-4-6-26/h2-9,12-13,20-21,23,25,31-32,39H,10-11,14-19,22H2,1H3,(H,35,40)/t31-,32?/m0/s1.
What are the key properties of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide?
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide has a molecular weight of 585.77 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide is sourced from PubChem (CID 44535500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).