About [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 21050345) has the molecular formula C29H33N7O3S
and a molecular weight of 559.70 g/mol. Its IUPAC name is [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.
Molecular Properties
| Compound Name | [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone |
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| PubChem CID | 21050345 |
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| Molecular Formula | C29H33N7O3S |
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| Molecular Weight | 559.70 g/mol |
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| Exact Mass | 559.24 |
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| IUPAC Name | [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone |
|---|
| SMILES | CS(=O)(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1 |
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| InChI | InChI=1S/C29H33N7O3S/c1-40(38,39)24-5-6-27-26(18-24)33-28(25-4-2-3-12-30-25)36(27)23-10-16-35(17-11-23)29(37)22-8-14-34(15-9-22)20-21-7-13-31-32-19-21/h2-7,12-13,18-19,22-23H,8-11,14-17,20H2,1H3 |
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| InChIKey | KQJSANYBOKNSMB-UHFFFAOYSA-N |
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| XLogP | 3.37 |
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| TPSA | 114.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 559.70 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone (CID 21050345) is [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is CS(=O)(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1.
What is the InChIKey of [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is KQJSANYBOKNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-40(38,39)24-5-6-27-26(18-24)33-28(25-4-2-3-12-30-25)36(27)23-10-16-35(17-11-23)29(37)22-8-14-34(15-9-22)20-21-7-13-31-32-19-21/h2-7,12-13,18-19,22-23H,8-11,14-17,20H2,1H3.
What are the key properties of [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone?
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 559.70 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 21050345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).