About 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile
5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile (PubChem CID 22466884) has the molecular formula C29H27N5O4S
and a molecular weight of 541.63 g/mol. Its IUPAC name is 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile.
Molecular Properties
| Compound Name | 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile |
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| PubChem CID | 22466884 |
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| Molecular Formula | C29H27N5O4S |
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| Molecular Weight | 541.63 g/mol |
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| Exact Mass | 541.18 |
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| IUPAC Name | 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile |
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| SMILES | CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)c(C#N)c1 |
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| InChI | InChI=1S/C29H27N5O4S/c1-29(25-10-5-8-22-7-3-4-9-24(22)25)27(35)33(15-6-14-32-16-13-31-20-32)28(36)34(29)19-21-11-12-26(39(2,37)38)23(17-21)18-30/h3-5,7-13,16-17,20H,6,14-15,19H2,1-2H3 |
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| InChIKey | YREMCUVJCPALAV-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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| TPSA | 116.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.63 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile?
The IUPAC name of 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile (CID 22466884) is 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile.
What is the SMILES notation for 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile?
The canonical SMILES for 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)c(C#N)c1.
What is the InChIKey of 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile?
The InChIKey is YREMCUVJCPALAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-29(25-10-5-8-22-7-3-4-9-24(22)25)27(35)33(15-6-14-32-16-13-31-20-32)28(36)34(29)19-21-11-12-26(39(2,37)38)23(17-21)18-30/h3-5,7-13,16-17,20H,6,14-15,19H2,1-2H3.
What are the key properties of 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile?
5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile has a molecular weight of 541.63 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-2,4-dioxoimidazolidin-1-yl]methyl]-2-methylsulfonylbenzonitrile is sourced from PubChem (CID 22466884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).