About N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide (PubChem CID 171473914) has the molecular formula C36H34FN3O2S
and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide |
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| PubChem CID | 171473914 |
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| Molecular Formula | C36H34FN3O2S |
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| Molecular Weight | 591.75 g/mol |
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| Exact Mass | 591.24 |
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| IUPAC Name | N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide |
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| SMILES | Cc1nc2ccc(-c3cccc(N(CC45CCC(c6ccc(C#N)cc6)(CC4)OC5)C(=O)CC45CC(F)(C4)C5)c3)cc2s1 |
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| InChI | InChI=1S/C36H34FN3O2S/c1-24-39-30-10-7-27(16-31(30)43-24)26-3-2-4-29(15-26)40(32(41)17-34-19-35(37,20-34)21-34)22-33-11-13-36(14-12-33,42-23-33)28-8-5-25(18-38)6-9-28/h2-10,15-16H,11-14,17,19-23H2,1H3 |
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| InChIKey | HFSSMJJCUBYORI-UHFFFAOYSA-N |
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| XLogP | 8.24 |
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| TPSA | 66.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.75 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?
The IUPAC name of N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide (CID 171473914) is N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?
The canonical SMILES for N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide is Cc1nc2ccc(-c3cccc(N(CC45CCC(c6ccc(C#N)cc6)(CC4)OC5)C(=O)CC45CC(F)(C4)C5)c3)cc2s1.
What is the InChIKey of N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?
The InChIKey is HFSSMJJCUBYORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O2S/c1-24-39-30-10-7-27(16-31(30)43-24)26-3-2-4-29(15-26)40(32(41)17-34-19-35(37,20-34)21-34)22-33-11-13-36(14-12-33,42-23-33)28-8-5-25(18-38)6-9-28/h2-10,15-16H,11-14,17,19-23H2,1H3.
What are the key properties of N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide?
N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide has a molecular weight of 591.75 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 171473914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).