About N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide
N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide (PubChem CID 42710860) has the molecular formula C30H35N3O2S
and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide.
Molecular Properties
| Compound Name | N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide |
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| PubChem CID | 42710860 |
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| Molecular Formula | C30H35N3O2S |
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| Molecular Weight | 501.70 g/mol |
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| Exact Mass | 501.24 |
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| IUPAC Name | N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide |
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| SMILES | CN(C)c1ccc(CN(C(=O)CSc2ccccc2)C(Cc2ccccc2)C(=O)N2CCCC2)cc1 |
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| InChI | InChI=1S/C30H35N3O2S/c1-31(2)26-17-15-25(16-18-26)22-33(29(34)23-36-27-13-7-4-8-14-27)28(21-24-11-5-3-6-12-24)30(35)32-19-9-10-20-32/h3-8,11-18,28H,9-10,19-23H2,1-2H3 |
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| InChIKey | WGRNROCBNMRVOI-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 43.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.70 |
| LogP ≤ 5 | 5.11 |
| 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': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide (CID 42710860) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide is CN(C)c1ccc(CN(C(=O)CSc2ccccc2)C(Cc2ccccc2)C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
The InChIKey is WGRNROCBNMRVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-31(2)26-17-15-25(16-18-26)22-33(29(34)23-36-27-13-7-4-8-14-27)28(21-24-11-5-3-6-12-24)30(35)32-19-9-10-20-32/h3-8,11-18,28H,9-10,19-23H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide has a molecular weight of 501.70 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 42710860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).