About 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole
2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole (PubChem CID 155561681) has the molecular formula C32H30N2O3S2
and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole.
Molecular Properties
| Compound Name | 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole |
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| PubChem CID | 155561681 |
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| Molecular Formula | C32H30N2O3S2 |
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| Molecular Weight | 554.74 g/mol |
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| Exact Mass | 554.17 |
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| IUPAC Name | 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole |
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| SMILES | c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1 |
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| InChI | InChI=1S/C32H30N2O3S2/c1-2-6-23-19-21(9-10-22(23)5-1)20-36-30-27-15-16-28(33-27)31(30)37-25-13-11-24(12-14-25)35-17-18-38-32-34-26-7-3-4-8-29(26)39-32/h1-14,19,27-28,30-31,33H,15-18,20H2 |
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| InChIKey | NDCIMZDNQDARQA-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 52.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.74 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole (CID 155561681) is 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole is c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1.
What is the InChIKey of 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole?
The InChIKey is NDCIMZDNQDARQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3S2/c1-2-6-23-19-21(9-10-22(23)5-1)20-36-30-27-15-16-28(33-27)31(30)37-25-13-11-24(12-14-25)35-17-18-38-32-34-26-7-3-4-8-29(26)39-32/h1-14,19,27-28,30-31,33H,15-18,20H2.
What are the key properties of 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole?
2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole has a molecular weight of 554.74 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yl]oxy]phenoxy]ethylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 155561681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).