About 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111533492) has the molecular formula C14H26IN5O2S
and a molecular weight of 455.37 g/mol. Its IUPAC name is 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
Molecular Properties
| Compound Name | 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide |
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| PubChem CID | 111533492 |
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| Molecular Formula | C14H26IN5O2S |
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| Molecular Weight | 455.37 g/mol |
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| Exact Mass | 455.09 |
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| IUPAC Name | 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide |
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| SMILES | CCc1cnc(CCN/C(=N/C)NCC(=O)NCCOC)s1.I |
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| InChI | InChI=1S/C14H25N5O2S.HI/c1-4-11-9-18-13(22-11)5-6-17-14(15-2)19-10-12(20)16-7-8-21-3;/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19);1H |
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| InChIKey | AUPFZLZIMRNKJZ-UHFFFAOYSA-N |
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| XLogP | 0.79 |
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| TPSA | 87.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.37 |
| LogP ≤ 5 | 0.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111533492) is 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is CCc1cnc(CCN/C(=N/C)NCC(=O)NCCOC)s1.I.
What is the InChIKey of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is AUPFZLZIMRNKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2S.HI/c1-4-11-9-18-13(22-11)5-6-17-14(15-2)19-10-12(20)16-7-8-21-3;/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19);1H.
What are the key properties of 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 455.37 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111533492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).