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

C22H21N3O2S — CID 2942070

IUPACN-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccccc1C1CC(=O)NC(SCC(=O)NCc2ccccc2)=C1C#N
InChIInChI=1S/C22H21N3O2S/c1-15-7-5-6-10-17(15)18-11-20(26)25-22(19(18)12-23)28-14-21(27)24-13-16-8-3-2-4-9-16/h2-10,18H,11,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyGIAXRDCCSHGBLW-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.38
Rot. Bonds6

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

N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 2942070) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID2942070
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCc1ccccc1C1CC(=O)NC(SCC(=O)NCc2ccccc2)=C1C#N
InChIInChI=1S/C22H21N3O2S/c1-15-7-5-6-10-17(15)18-11-20(26)25-22(19(18)12-23)28-14-21(27)24-13-16-8-3-2-4-9-16/h2-10,18H,11,13-14H2,1H3,(H,24,27)(H,25,26)
InChIKeyGIAXRDCCSHGBLW-UHFFFAOYSA-N
XLogP3.38
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 2942070) is N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is Cc1ccccc1C1CC(=O)NC(SCC(=O)NCc2ccccc2)=C1C#N.
What is the InChIKey of N-benzyl-2-[[5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is GIAXRDCCSHGBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-7-5-6-10-17(15)18-11-20(26)25-22(19(18)12-23)28-14-21(27)24-13-16-8-3-2-4-9-16/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-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-benzyl-2-[[5-cyano-4-(2-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-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 2942070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).