About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (PubChem CID 11677886) has the molecular formula C26H34N6O3S
and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.
Molecular Properties
| Compound Name | N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide |
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| PubChem CID | 11677886 |
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| Molecular Formula | C26H34N6O3S |
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| Molecular Weight | 510.66 g/mol |
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| Exact Mass | 510.24 |
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| IUPAC Name | N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide |
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| SMILES | COCCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 |
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| InChI | InChI=1S/C26H34N6O3S/c1-35-18-17-31-13-15-32(16-14-31)25-29-22(19-36-25)20-5-7-21(8-6-20)23(33)30-26(9-3-2-4-10-26)24(34)28-12-11-27/h5-8,19H,2-4,9-10,12-18H2,1H3,(H,28,34)(H,30,33) |
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| InChIKey | AVWYVNDORFCKIL-UHFFFAOYSA-N |
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| XLogP | 2.65 |
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| TPSA | 110.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.66 |
| LogP ≤ 5 | 2.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide (CID 11677886) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is COCCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?
The InChIKey is AVWYVNDORFCKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-35-18-17-31-13-15-32(16-14-31)25-29-22(19-36-25)20-5-7-21(8-6-20)23(33)30-26(9-3-2-4-10-26)24(34)28-12-11-27/h5-8,19H,2-4,9-10,12-18H2,1H3,(H,28,34)(H,30,33).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide has a molecular weight of 510.66 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 11677886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).