About 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 123640538) has the molecular formula C29H40FN3O3S
and a molecular weight of 529.72 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone |
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| PubChem CID | 123640538 |
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| Molecular Formula | C29H40FN3O3S |
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| Molecular Weight | 529.72 g/mol |
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| Exact Mass | 529.28 |
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| IUPAC Name | 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2ccc(CN3C(C)CCC(CCCCc4ccc(C)cc4)S3(=O)=O)c(F)c2)CC1 |
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| InChI | InChI=1S/C29H40FN3O3S/c1-22-8-11-25(12-9-22)6-4-5-7-28-15-10-23(2)33(37(28,35)36)21-26-13-14-27(20-29(26)30)32-18-16-31(17-19-32)24(3)34/h8-9,11-14,20,23,28H,4-7,10,15-19,21H2,1-3H3 |
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| InChIKey | KAQVGZJBCKUWKY-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.72 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 123640538) is 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3C(C)CCC(CCCCc4ccc(C)cc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is KAQVGZJBCKUWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O3S/c1-22-8-11-25(12-9-22)6-4-5-7-28-15-10-23(2)33(37(28,35)36)21-26-13-14-27(20-29(26)30)32-18-16-31(17-19-32)24(3)34/h8-9,11-14,20,23,28H,4-7,10,15-19,21H2,1-3H3.
What are the key properties of 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 529.72 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 123640538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).