About (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide (PubChem CID 86904301) has the molecular formula C22H34N4O3S
and a molecular weight of 434.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide |
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| PubChem CID | 86904301 |
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| Molecular Formula | C22H34N4O3S |
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| Molecular Weight | 434.61 g/mol |
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| Exact Mass | 434.24 |
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| IUPAC Name | (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide |
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| SMILES | Cc1cc(/C=C(/C#N)C(=O)NC2CCN(CCS(C)(=O)=O)CC2)c(C)n1CC(C)C |
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| InChI | InChI=1S/C22H34N4O3S/c1-16(2)15-26-17(3)12-19(18(26)4)13-20(14-23)22(27)24-21-6-8-25(9-7-21)10-11-30(5,28)29/h12-13,16,21H,6-11,15H2,1-5H3,(H,24,27)/b20-13- |
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| InChIKey | YRNJCZGRIZHLBU-MOSHPQCFSA-N |
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| XLogP | 2.29 |
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| TPSA | 95.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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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 | 434.61 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide (CID 86904301) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NC2CCN(CCS(C)(=O)=O)CC2)c(C)n1CC(C)C.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
The InChIKey is YRNJCZGRIZHLBU-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-16(2)15-26-17(3)12-19(18(26)4)13-20(14-23)22(27)24-21-6-8-25(9-7-21)10-11-30(5,28)29/h12-13,16,21H,6-11,15H2,1-5H3,(H,24,27)/b20-13-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide has a molecular weight of 434.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 86904301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).