About [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (PubChem CID 135233179) has the molecular formula C26H30N8OS
and a molecular weight of 502.65 g/mol. Its IUPAC name is [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.
Molecular Properties
| Compound Name | [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate |
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| PubChem CID | 135233179 |
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| Molecular Formula | C26H30N8OS |
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| Molecular Weight | 502.65 g/mol |
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| Exact Mass | 502.23 |
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| IUPAC Name | [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate |
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| SMILES | [H]/N=C(/Sc1ccc2ncc(N3CCCN(CCO)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H] |
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| InChI | InChI=1S/C26H30N8OS/c1-31-17-21(15-30-31)19-3-6-25(27)34(18-19)26(28)36-23-4-5-24-20(14-23)13-22(16-29-24)33-8-2-7-32(9-10-33)11-12-35/h3-6,13-18,27-28,35H,2,7-12H2,1H3/b27-25+,28-26+ |
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| InChIKey | IXGUVYXLTUXOKN-NBHCHVEOSA-N |
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| XLogP | 3.00 |
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| TPSA | 110.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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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 | 502.65 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The IUPAC name of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (CID 135233179) is [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.
What is the SMILES notation for [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The canonical SMILES for [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(N3CCCN(CCO)CC3)cc2c1)n1cc(-c2cnn(C)c2)cc/c1=N\[H].
What is the InChIKey of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The InChIKey is IXGUVYXLTUXOKN-NBHCHVEOSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-31-17-21(15-30-31)19-3-6-25(27)34(18-19)26(28)36-23-4-5-24-20(14-23)13-22(16-29-24)33-8-2-7-32(9-10-33)11-12-35/h3-6,13-18,27-28,35H,2,7-12H2,1H3/b27-25+,28-26+.
What are the key properties of [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate has a molecular weight of 502.65 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is sourced from PubChem (CID 135233179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).