About [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
[4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 21050386) has the molecular formula C23H28FN5OS2
and a molecular weight of 473.64 g/mol. Its IUPAC name is [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| PubChem CID | 21050386 |
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| Molecular Formula | C23H28FN5OS2 |
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| Molecular Weight | 473.64 g/mol |
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| Exact Mass | 473.17 |
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| IUPAC Name | [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone |
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| SMILES | CSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3ccsc3)CC2)CC1 |
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| InChI | InChI=1S/C23H28FN5OS2/c1-31-22-26-19-3-2-9-25-20(19)29(22)18-4-10-28(11-5-18)21(30)23(24)7-12-27(13-8-23)15-17-6-14-32-16-17/h2-3,6,9,14,16,18H,4-5,7-8,10-13,15H2,1H3 |
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| InChIKey | ZCQHNRGFHYFPAD-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 54.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.64 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 21050386) is [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is CSc1nc2cccnc2n1C1CCN(C(=O)C2(F)CCN(Cc3ccsc3)CC2)CC1.
What is the InChIKey of [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is ZCQHNRGFHYFPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5OS2/c1-31-22-26-19-3-2-9-25-20(19)29(22)18-4-10-28(11-5-18)21(30)23(24)7-12-27(13-8-23)15-17-6-14-32-16-17/h2-3,6,9,14,16,18H,4-5,7-8,10-13,15H2,1H3.
What are the key properties of [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?
[4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 473.64 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-(thiophen-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).