About 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile
2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile (PubChem CID 176907310) has the molecular formula C24H25ClN4O2S
and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile |
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| PubChem CID | 176907310 |
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| Molecular Formula | C24H25ClN4O2S |
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| Molecular Weight | 469.01 g/mol |
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| Exact Mass | 468.14 |
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| IUPAC Name | 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile |
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| SMILES | CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(S)N1c1ccc(N2CCC(C=O)CC2)cc1 |
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| InChI | InChI=1S/C24H25ClN4O2S/c1-24(2)22(31)28(20-4-3-17(14-26)21(25)13-20)23(32)29(24)19-7-5-18(6-8-19)27-11-9-16(15-30)10-12-27/h3-8,13,15-16,23,32H,9-12H2,1-2H3 |
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| InChIKey | RHSRHMLRTLNKRA-UHFFFAOYSA-N |
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| XLogP | 4.47 |
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| TPSA | 67.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 469.01 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile (CID 176907310) is 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(S)N1c1ccc(N2CCC(C=O)CC2)cc1.
What is the InChIKey of 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile?
The InChIKey is RHSRHMLRTLNKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2S/c1-24(2)22(31)28(20-4-3-17(14-26)21(25)13-20)23(32)29(24)19-7-5-18(6-8-19)27-11-9-16(15-30)10-12-27/h3-8,13,15-16,23,32H,9-12H2,1-2H3.
What are the key properties of 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile?
2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile has a molecular weight of 469.01 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 176907310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).