About (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42247873) has the molecular formula C24H37N5O3S
and a molecular weight of 475.66 g/mol. Its IUPAC name is (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione |
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| PubChem CID | 42247873 |
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| Molecular Formula | C24H37N5O3S |
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| Molecular Weight | 475.66 g/mol |
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| Exact Mass | 475.26 |
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| IUPAC Name | (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione |
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| SMILES | CC(C)CC[C@]1(C2CCN(C(=O)CSc3ccccn3)CC2)NC(=O)N(CCN(C)C)C1=O |
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| InChI | InChI=1S/C24H37N5O3S/c1-18(2)8-11-24(22(31)29(23(32)26-24)16-15-27(3)4)19-9-13-28(14-10-19)21(30)17-33-20-7-5-6-12-25-20/h5-7,12,18-19H,8-11,13-17H2,1-4H3,(H,26,32)/t24-/m1/s1 |
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| InChIKey | KNNZXTKPEIUBQQ-XMMPIXPASA-N |
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| XLogP | 2.70 |
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| TPSA | 85.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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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 | 475.66 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 42247873) is (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione is CC(C)CC[C@]1(C2CCN(C(=O)CSc3ccccn3)CC2)NC(=O)N(CCN(C)C)C1=O.
What is the InChIKey of (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is KNNZXTKPEIUBQQ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-18(2)8-11-24(22(31)29(23(32)26-24)16-15-27(3)4)19-9-13-28(14-10-19)21(30)17-33-20-7-5-6-12-25-20/h5-7,12,18-19H,8-11,13-17H2,1-4H3,(H,26,32)/t24-/m1/s1.
What are the key properties of (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione?
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 475.66 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42247873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).