About 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3413948) has the molecular formula C25H34N4O7S
and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide |
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| PubChem CID | 3413948 |
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| Molecular Formula | C25H34N4O7S |
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| Molecular Weight | 534.64 g/mol |
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| Exact Mass | 534.21 |
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| IUPAC Name | 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide |
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| SMILES | COCCOCCOCC(=O)N1CCC(c2nc(C(=O)N(C)CCc3ccc([N+](=O)[O-])cc3)cs2)CC1 |
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| InChI | InChI=1S/C25H34N4O7S/c1-27(10-7-19-3-5-21(6-4-19)29(32)33)25(31)22-18-37-24(26-22)20-8-11-28(12-9-20)23(30)17-36-16-15-35-14-13-34-2/h3-6,18,20H,7-17H2,1-2H3 |
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| InChIKey | QIGJYLLKYOLSBS-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 124.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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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 | 534.64 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 3413948) is 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is COCCOCCOCC(=O)N1CCC(c2nc(C(=O)N(C)CCc3ccc([N+](=O)[O-])cc3)cs2)CC1.
What is the InChIKey of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QIGJYLLKYOLSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-27(10-7-19-3-5-21(6-4-19)29(32)33)25(31)22-18-37-24(26-22)20-8-11-28(12-9-20)23(30)17-36-16-15-35-14-13-34-2/h3-6,18,20H,7-17H2,1-2H3.
What are the key properties of 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 2.75, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-methyl-N-[2-(4-nitrophenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3413948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).