About N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 71811713) has the molecular formula C30H38N6O3S
and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide |
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| PubChem CID | 71811713 |
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| Molecular Formula | C30H38N6O3S |
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| Molecular Weight | 562.74 g/mol |
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| Exact Mass | 562.27 |
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| IUPAC Name | N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide |
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| SMILES | CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(=O)(=O)c5ccccc5C#N)CC4)CC3)cccc2[nH]1 |
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| InChI | InChI=1S/C30H38N6O3S/c1-21(2)29-33-26-8-5-7-25(28(26)34-29)30(37)32-19-22-10-14-35(15-11-22)20-23-12-16-36(17-13-23)40(38,39)27-9-4-3-6-24(27)18-31/h3-9,21-23H,10-17,19-20H2,1-2H3,(H,32,37)(H,33,34) |
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| InChIKey | CPCNWNIJKJVTJT-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 122.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.74 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 71811713) is N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(=O)(=O)c5ccccc5C#N)CC4)CC3)cccc2[nH]1.
What is the InChIKey of N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is CPCNWNIJKJVTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-21(2)29-33-26-8-5-7-25(28(26)34-29)30(37)32-19-22-10-14-35(15-11-22)20-23-12-16-36(17-13-23)40(38,39)27-9-4-3-6-24(27)18-31/h3-9,21-23H,10-17,19-20H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71811713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).