N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

C18H20N2O2S — CID 5108873

IUPACN-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CCSCCc2ccccn2)cc1
InChIInChI=1S/C18H20N2O2S/c1-14(21)15-5-7-17(8-6-15)20-18(22)10-13-23-12-9-16-4-2-3-11-19-16/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyGEHORXWBCRJFDG-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.59
Rot. Bonds8

About N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide

N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (PubChem CID 5108873) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
PubChem CID5108873
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CCSCCc2ccccn2)cc1
InChIInChI=1S/C18H20N2O2S/c1-14(21)15-5-7-17(8-6-15)20-18(22)10-13-23-12-9-16-4-2-3-11-19-16/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyGEHORXWBCRJFDG-UHFFFAOYSA-N
XLogP3.59
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-3-[acetyl(pyridin-2-ylmethyl)amino]propanamide
CID 113120287
N-(5-chloro-2-pyridinyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
CID 4686631
N-(4-hydroxyphenyl)-3-pyridin-2-ylpropanamide
CID 80743821
N-(4-chloro-3-methylphenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
CID 161086705
N-(4-acetylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26465630
N-(4-acetylphenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 26665399
N-(5-acetyl-2-chlorophenyl)-4-pyridin-2-ylbutanamide
CID 71917349
2-(4-acetylphenoxy)-N-(2-pyridin-2-ylethyl)acetamide
CID 24607642
N-(4-iodophenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23804280
N-(3-bromo-4-methylphenyl)-3-pyridin-2-ylpropanamide
CID 110389230
N-(4-acetylphenyl)-3-(2-methoxyphenyl)sulfanylpropanamide
CID 60593778
N-(4-acetylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184526

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide (CID 5108873) is N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is CC(=O)c1ccc(NC(=O)CCSCCc2ccccn2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
The InChIKey is GEHORXWBCRJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14(21)15-5-7-17(8-6-15)20-18(22)10-13-23-12-9-16-4-2-3-11-19-16/h2-8,11H,9-10,12-13H2,1H3,(H,20,22).
What are the key properties of N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide?
N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide has a molecular weight of 328.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide is sourced from PubChem (CID 5108873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).