About N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide
N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (PubChem CID 10764761) has the molecular formula C22H25N5O2S
and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide |
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| PubChem CID | 10764761 |
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| Molecular Formula | C22H25N5O2S |
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| Molecular Weight | 423.54 g/mol |
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| Exact Mass | 423.17 |
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| IUPAC Name | N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide |
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| SMILES | CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCOCc3ccccc3)n2)c1 |
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| InChI | InChI=1S/C22H25N5O2S/c1-16(28)25-13-18-8-5-9-19(12-18)20-15-30-22(26-20)27-21(23)24-10-11-29-14-17-6-3-2-4-7-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,28)(H3,23,24,26,27) |
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| InChIKey | HBTSFURZDFCIEK-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 101.63 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 | 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 | 423.54 |
| LogP ≤ 5 | 3.39 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide (CID 10764761) is N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCOCc3ccccc3)n2)c1.
What is the InChIKey of N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is HBTSFURZDFCIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-16(28)25-13-18-8-5-9-19(12-18)20-15-30-22(26-20)27-21(23)24-10-11-29-14-17-6-3-2-4-7-17/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,28)(H3,23,24,26,27).
What are the key properties of N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide?
N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 10764761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).