About 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine
6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine (PubChem CID 89225514) has the molecular formula C28H31ClN6OS
and a molecular weight of 535.12 g/mol. Its IUPAC name is 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine.
Molecular Properties
| Compound Name | 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine |
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| PubChem CID | 89225514 |
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| Molecular Formula | C28H31ClN6OS |
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| Molecular Weight | 535.12 g/mol |
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| Exact Mass | 534.20 |
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| IUPAC Name | 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine |
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| SMILES | CN1CCN(c2ccc(-c3cc(Oc4ccc5nc(NC6CCCCC6)sc5c4)cnc3Cl)cn2)CC1 |
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| InChI | InChI=1S/C28H31ClN6OS/c1-34-11-13-35(14-12-34)26-10-7-19(17-30-26)23-15-22(18-31-27(23)29)36-21-8-9-24-25(16-21)37-28(33-24)32-20-5-3-2-4-6-20/h7-10,15-18,20H,2-6,11-14H2,1H3,(H,32,33) |
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| InChIKey | QRUSJBJAEOLTAY-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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| TPSA | 66.41 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.12 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine (CID 89225514) is 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine is CN1CCN(c2ccc(-c3cc(Oc4ccc5nc(NC6CCCCC6)sc5c4)cnc3Cl)cn2)CC1.
What is the InChIKey of 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
The InChIKey is QRUSJBJAEOLTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6OS/c1-34-11-13-35(14-12-34)26-10-7-19(17-30-26)23-15-22(18-31-27(23)29)36-21-8-9-24-25(16-21)37-28(33-24)32-20-5-3-2-4-6-20/h7-10,15-18,20H,2-6,11-14H2,1H3,(H,32,33).
What are the key properties of 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine?
6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine has a molecular weight of 535.12 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-chloro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-pyridinyl]oxy]-N-cyclohexyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).