1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C29H35N5O5S — CID 68946535

About 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 68946535) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
• PubChem CID: 68946535
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
• SMILES: CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1CN1CCCC1=O
• InChI: InChI=1S/C29H35N5O5S/c1-3-5-26(35)24-16-23(17-30)28(31-25(24)18-34-13-4-6-27(34)36)33-14-11-22(12-15-33)29(37)32-40(38,39)19-21-9-7-20(2)8-10-21/h7-10,16,22H,3-6,11-15,18-19H2,1-2H3,(H,32,37)
• InChIKey: RWDMRKHYMFDSKB-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 140.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?

The IUPAC name of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 68946535) is 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1CN1CCCC1=O.

What is the InChIKey of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?

The InChIKey is RWDMRKHYMFDSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-3-5-26(35)24-16-23(17-30)28(31-25(24)18-34-13-4-6-27(34)36)33-14-11-22(12-15-33)29(37)32-40(38,39)19-21-9-7-20(2)8-10-21/h7-10,16,22H,3-6,11-15,18-19H2,1-2H3,(H,32,37).

What are the key properties of 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?

1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-butanoyl-3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 68946535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).