About 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid
5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid (PubChem CID 87720587) has the molecular formula C24H31N5O5S2
and a molecular weight of 533.68 g/mol. Its IUPAC name is 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid.
Molecular Properties
| Compound Name | 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid |
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| PubChem CID | 87720587 |
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| Molecular Formula | C24H31N5O5S2 |
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| Molecular Weight | 533.68 g/mol |
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| Exact Mass | 533.18 |
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| IUPAC Name | 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid |
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| SMILES | N#Cc1cc(C(=O)S)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)CC2CCCC2)CC1 |
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| InChI | InChI=1S/C24H31N5O5S2/c25-13-18-12-19(24(32)35)20(14-29-9-3-6-21(29)30)26-22(18)28-10-7-17(8-11-28)23(31)27-36(33,34)15-16-4-1-2-5-16/h12,16-17H,1-11,14-15H2,(H,27,31)(H,32,35) |
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| InChIKey | VWKBCPCIWJAMRY-UHFFFAOYSA-N |
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| XLogP | 2.00 |
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| TPSA | 140.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.68 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid?
The IUPAC name of 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid (CID 87720587) is 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid.
What is the SMILES notation for 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid?
The canonical SMILES for 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid is N#Cc1cc(C(=O)S)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)CC2CCCC2)CC1.
What is the InChIKey of 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid?
The InChIKey is VWKBCPCIWJAMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S2/c25-13-18-12-19(24(32)35)20(14-29-9-3-6-21(29)30)26-22(18)28-10-7-17(8-11-28)23(31)27-36(33,34)15-16-4-1-2-5-16/h12,16-17H,1-11,14-15H2,(H,27,31)(H,32,35).
What are the key properties of 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid?
5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid has a molecular weight of 533.68 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid is sourced from PubChem (CID 87720587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).