N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C22H21N3O2S — CID 2940870

About N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 2940870) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 2940870
• Molecular Formula: C22H21N3O2S
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.14
• IUPAC Name: N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(C2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc1
• InChI: InChI=1S/C22H21N3O2S/c1-15-7-9-17(10-8-15)18-11-20(26)25-22(19(18)12-23)28-14-21(27)24-13-16-5-3-2-4-6-16/h2-10,18H,11,13-14H2,1H3,(H,24,27)(H,25,26)
• InChIKey: JKMMZMWOVMFKCM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 2940870) is N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccc(C2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc1.

What is the InChIKey of N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

The InChIKey is JKMMZMWOVMFKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-7-9-17(10-8-15)18-11-20(26)25-22(19(18)12-23)28-14-21(27)24-13-16-5-3-2-4-6-16/h2-10,18H,11,13-14H2,1H3,(H,24,27)(H,25,26).

What are the key properties of N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?

N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 2940870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).