5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid

C24H31N5O5S2 — CID 87720587

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
• PubChem CID: 87720587
• Molecular Formula: C24H31N5O5S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.18
• IUPAC Name: 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carbothioic S-acid
• SMILES: N#Cc1cc(C(=O)S)c(CN2CCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)CC2CCCC2)CC1
• 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)
• InChIKey: VWKBCPCIWJAMRY-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 140.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).