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

C21H18ClN3O2S — CID 2953388

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

N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 2953388) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• PubChem CID: 2953388
• Molecular Formula: C21H18ClN3O2S
• Molecular Weight: 411.91 g/mol
• Exact Mass: 411.08
• IUPAC Name: N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
• SMILES: N#CC1=C(SCC(=O)NCc2ccccc2)NC(=O)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H18ClN3O2S/c22-16-8-6-15(7-9-16)17-10-19(26)25-21(18(17)11-23)28-13-20(27)24-12-14-4-2-1-3-5-14/h1-9,17H,10,12-13H2,(H,24,27)(H,25,26)
• InChIKey: QKIZPPLQBQQVNM-UHFFFAOYSA-N
• XLogP: 3.73
• 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	411.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 2953388) is N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(=O)NCc2ccccc2)NC(=O)CC1c1ccc(Cl)cc1.

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

The InChIKey is QKIZPPLQBQQVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c22-16-8-6-15(7-9-16)17-10-19(26)25-21(18(17)11-23)28-13-20(27)24-12-14-4-2-1-3-5-14/h1-9,17H,10,12-13H2,(H,24,27)(H,25,26).

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

N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 411.91 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 2953388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).