About ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67289068) has the molecular formula C27H28N6O5S
and a molecular weight of 548.63 g/mol. Its IUPAC name is ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate |
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| PubChem CID | 67289068 |
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| Molecular Formula | C27H28N6O5S |
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| Molecular Weight | 548.63 g/mol |
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| Exact Mass | 548.18 |
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| IUPAC Name | ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate |
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| SMILES | CCNC(=O)Nc1cc(-c2nc(-c3cccnc3OCCOC)cs2)c(-c2cncc(C(=O)OCC)c2)cn1 |
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| InChI | InChI=1S/C27H28N6O5S/c1-4-29-27(35)33-23-12-20(21(15-31-23)17-11-18(14-28-13-17)26(34)37-5-2)25-32-22(16-39-25)19-7-6-8-30-24(19)38-10-9-36-3/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,29,31,33,35) |
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| InChIKey | VVQPGTGZZRSYFU-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 137.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.63 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67289068) is ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(-c3cccnc3OCCOC)cs2)c(-c2cncc(C(=O)OCC)c2)cn1.
What is the InChIKey of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is VVQPGTGZZRSYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-4-29-27(35)33-23-12-20(21(15-31-23)17-11-18(14-28-13-17)26(34)37-5-2)25-32-22(16-39-25)19-7-6-8-30-24(19)38-10-9-36-3/h6-8,11-16H,4-5,9-10H2,1-3H3,(H2,29,31,33,35).
What are the key properties of ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(ethylcarbamoylamino)-4-[4-[2-(2-methoxyethoxy)-3-pyridinyl]-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67289068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).