About [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone
[1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 21050193) has the molecular formula C25H32N4O4S2
and a molecular weight of 516.69 g/mol. Its IUPAC name is [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 21050193 |
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| Molecular Formula | C25H32N4O4S2 |
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| Molecular Weight | 516.69 g/mol |
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| Exact Mass | 516.19 |
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| IUPAC Name | [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone |
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| SMILES | CSc1nc2cc(S(C)(=O)=O)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccoc3)CC2)CC1 |
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| InChI | InChI=1S/C25H32N4O4S2/c1-34-25-26-22-15-21(35(2,31)32)3-4-23(22)29(25)20-7-12-28(13-8-20)24(30)19-5-10-27(11-6-19)16-18-9-14-33-17-18/h3-4,9,14-15,17,19-20H,5-8,10-13,16H2,1-2H3 |
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| InChIKey | YGDFPSZEGNLBGH-UHFFFAOYSA-N |
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| XLogP | 3.83 |
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| TPSA | 88.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.69 |
| LogP ≤ 5 | 3.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone (CID 21050193) is [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone is CSc1nc2cc(S(C)(=O)=O)ccc2n1C1CCN(C(=O)C2CCN(Cc3ccoc3)CC2)CC1.
What is the InChIKey of [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is YGDFPSZEGNLBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2/c1-34-25-26-22-15-21(35(2,31)32)3-4-23(22)29(25)20-7-12-28(13-8-20)24(30)19-5-10-27(11-6-19)16-18-9-14-33-17-18/h3-4,9,14-15,17,19-20H,5-8,10-13,16H2,1-2H3.
What are the key properties of [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone?
[1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 516.69 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 21050193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).