About N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 10502711) has the molecular formula C20H23N5O4S
and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide |
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| PubChem CID | 10502711 |
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| Molecular Formula | C20H23N5O4S |
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| Molecular Weight | 429.50 g/mol |
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| Exact Mass | 429.15 |
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| IUPAC Name | N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide |
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| SMILES | COc1ccccc1OCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1 |
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| InChI | InChI=1S/C20H23N5O4S/c1-13(26)23-11-14-7-8-16(29-14)15-12-30-20(24-15)25-19(21)22-9-10-28-18-6-4-3-5-17(18)27-2/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25) |
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| InChIKey | JLDJHHVHQVEVKQ-UHFFFAOYSA-N |
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| XLogP | 2.85 |
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| TPSA | 124.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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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 | 429.50 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 10502711) is N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is COc1ccccc1OCC/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.
What is the InChIKey of N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is JLDJHHVHQVEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-13(26)23-11-14-7-8-16(29-14)15-12-30-20(24-15)25-19(21)22-9-10-28-18-6-4-3-5-17(18)27-2/h3-8,12H,9-11H2,1-2H3,(H,23,26)(H3,21,22,24,25).
What are the key properties of N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-[2-(2-methoxyphenoxy)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 10502711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).