2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide

C20H22N2O2S — CID 55919381

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-24-19-10-8-16(9-11-19)3-2-12-22-20(23)15-25-14-18-6-4-17(13-21)5-7-18/h4-11H,2-3,12,14-15H2,1H3,(H,22,23)
InChIKeyNESCXCLFROHBFM-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.55
Rot. Bonds9

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide (PubChem CID 55919381) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
PubChem CID55919381
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CSCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-24-19-10-8-16(9-11-19)3-2-12-22-20(23)15-25-14-18-6-4-17(13-21)5-7-18/h4-11H,2-3,12,14-15H2,1H3,(H,22,23)
InChIKeyNESCXCLFROHBFM-UHFFFAOYSA-N
XLogP3.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.55
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

2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279569
2-amino-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 119299625
2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8964627
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55753204
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 55738018
N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
CID 154724556
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55741154
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 95091670
N-[3-(4-methoxyphenyl)propyl]-2-(4-methylphenoxy)acetamide
CID 93165804

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide (CID 55919381) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CSCc2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide?
The InChIKey is NESCXCLFROHBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-24-19-10-8-16(9-11-19)3-2-12-22-20(23)15-25-14-18-6-4-17(13-21)5-7-18/h4-11H,2-3,12,14-15H2,1H3,(H,22,23).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 55919381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).