About 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone
2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone (PubChem CID 177148864) has the molecular formula C32H45N7OS
and a molecular weight of 575.83 g/mol. Its IUPAC name is 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone |
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| PubChem CID | 177148864 |
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| Molecular Formula | C32H45N7OS |
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| Molecular Weight | 575.83 g/mol |
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| Exact Mass | 575.34 |
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| IUPAC Name | 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone |
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| SMILES | CCCCCCN1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCCC6)nc5)sc4c3)CC2)CC1 |
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| InChI | InChI=1S/C32H45N7OS/c1-2-3-4-5-12-35-15-17-36(18-16-35)25-31(40)39-21-19-37(20-22-39)27-9-10-28-29(23-27)41-32(34-28)26-8-11-30(33-24-26)38-13-6-7-14-38/h8-11,23-24H,2-7,12-22,25H2,1H3 |
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| InChIKey | OTAGOKFKDZKIJO-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 59.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.83 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone (CID 177148864) is 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone is CCCCCCN1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCCC6)nc5)sc4c3)CC2)CC1.
What is the InChIKey of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?
The InChIKey is OTAGOKFKDZKIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7OS/c1-2-3-4-5-12-35-15-17-36(18-16-35)25-31(40)39-21-19-37(20-22-39)27-9-10-28-29(23-27)41-32(34-28)26-8-11-30(33-24-26)38-13-6-7-14-38/h8-11,23-24H,2-7,12-22,25H2,1H3.
What are the key properties of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?
2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone has a molecular weight of 575.83 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 177148864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).