About (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone (PubChem CID 171744053) has the molecular formula C25H23FN4O2S
and a molecular weight of 462.55 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone.
Molecular Properties
| Compound Name | (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone |
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| PubChem CID | 171744053 |
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| Molecular Formula | C25H23FN4O2S |
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| Molecular Weight | 462.55 g/mol |
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| Exact Mass | 462.15 |
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| IUPAC Name | (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone |
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| SMILES | Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3cccnc3)c(F)cc12 |
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| InChI | InChI=1S/C25H23FN4O2S/c1-13-18-9-21(26)20(10-22(18)32-29-13)24-19(14-3-2-6-28-12-14)11-23(33-24)25(31)30-16-4-5-17(30)8-15(27)7-16/h2-3,6,9-12,15-17H,4-5,7-8,27H2,1H3 |
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| InChIKey | XIHFNHJQHYCOLG-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 85.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.55 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone (CID 171744053) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone is Cc1noc2cc(-c3sc(C(=O)N4C5CCC4CC(N)C5)cc3-c3cccnc3)c(F)cc12.
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone?
The InChIKey is XIHFNHJQHYCOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-13-18-9-21(26)20(10-22(18)32-29-13)24-19(14-3-2-6-28-12-14)11-23(33-24)25(31)30-16-4-5-17(30)8-15(27)7-16/h2-3,6,9-12,15-17H,4-5,7-8,27H2,1H3.
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[5-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)-4-pyridin-3-ylthiophen-2-yl]methanone is sourced from PubChem (CID 171744053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).