About 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one (PubChem CID 67014429) has the molecular formula C24H29ClN6O3S2
and a molecular weight of 549.12 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one.
Molecular Properties
| Compound Name | 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one |
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| PubChem CID | 67014429 |
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| Molecular Formula | C24H29ClN6O3S2 |
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| Molecular Weight | 549.12 g/mol |
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| Exact Mass | 548.14 |
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| IUPAC Name | 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one |
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| SMILES | CN(C)c1nccc(N2CCC(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)CC2)n1 |
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| InChI | InChI=1S/C24H29ClN6O3S2/c1-28(2)24-26-8-5-21(27-24)29-9-6-17(7-10-29)15-30-11-12-31(16-22(30)32)36(33,34)23-13-18-3-4-19(25)14-20(18)35-23/h3-5,8,13-14,17H,6-7,9-12,15-16H2,1-2H3 |
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| InChIKey | WMQMVIRAQZFLQM-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 89.95 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.12 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one (CID 67014429) is 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one is CN(C)c1nccc(N2CCC(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)CC2)n1.
What is the InChIKey of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one?
The InChIKey is WMQMVIRAQZFLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3S2/c1-28(2)24-26-8-5-21(27-24)29-9-6-17(7-10-29)15-30-11-12-31(16-22(30)32)36(33,34)23-13-18-3-4-19(25)14-20(18)35-23/h3-5,8,13-14,17H,6-7,9-12,15-16H2,1-2H3.
What are the key properties of 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one?
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one has a molecular weight of 549.12 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 67014429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).