About N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide (PubChem CID 143096037) has the molecular formula C24H22F2N6O2S
and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide.
Molecular Properties
| Compound Name | N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide |
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| PubChem CID | 143096037 |
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| Molecular Formula | C24H22F2N6O2S |
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| Molecular Weight | 496.54 g/mol |
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| Exact Mass | 496.15 |
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| IUPAC Name | N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide |
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| SMILES | C=Cc1ccc(C(=O)N2CCN(c3c(F)cc(-n4cc(CNC(=S)C=O)nn4)cc3F)CC2)cc1 |
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| InChI | InChI=1S/C24H22F2N6O2S/c1-2-16-3-5-17(6-4-16)24(34)31-9-7-30(8-10-31)23-20(25)11-19(12-21(23)26)32-14-18(28-29-32)13-27-22(35)15-33/h2-6,11-12,14-15H,1,7-10,13H2,(H,27,35) |
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| InChIKey | VNWJUABZDMAGAP-UHFFFAOYSA-N |
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| XLogP | 2.77 |
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| TPSA | 83.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 496.54 |
| LogP ≤ 5 | 2.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
The IUPAC name of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide (CID 143096037) is N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide.
What is the SMILES notation for N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
The canonical SMILES for N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide is C=Cc1ccc(C(=O)N2CCN(c3c(F)cc(-n4cc(CNC(=S)C=O)nn4)cc3F)CC2)cc1.
What is the InChIKey of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
The InChIKey is VNWJUABZDMAGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-2-16-3-5-17(6-4-16)24(34)31-9-7-30(8-10-31)23-20(25)11-19(12-21(23)26)32-14-18(28-29-32)13-27-22(35)15-33/h2-6,11-12,14-15H,1,7-10,13H2,(H,27,35).
What are the key properties of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide has a molecular weight of 496.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide is sourced from PubChem (CID 143096037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).