N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide

C20H22N2O2S — CID 8757095

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)cc(OCC(=O)NCCSCc2ccccc2C#N)c1
InChIInChI=1S/C20H22N2O2S/c1-15-9-16(2)11-19(10-15)24-13-20(23)22-7-8-25-14-18-6-4-3-5-17(18)12-21/h3-6,9-11H,7-8,13-14H2,1-2H3,(H,22,23)
InChIKeyPJWMLSDVXMCQRO-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.60
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide (PubChem CID 8757095) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
PubChem CID8757095
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
SMILESCc1cc(C)cc(OCC(=O)NCCSCc2ccccc2C#N)c1
InChIInChI=1S/C20H22N2O2S/c1-15-9-16(2)11-19(10-15)24-13-20(23)22-7-8-25-14-18-6-4-3-5-17(18)12-21/h3-6,9-11H,7-8,13-14H2,1-2H3,(H,22,23)
InChIKeyPJWMLSDVXMCQRO-UHFFFAOYSA-N
XLogP3.60
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.60
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-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
2-(3,5-dimethylphenoxy)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 21367716
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102
2-(2-cyanophenoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 51195284
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 46653367
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide (CID 8757095) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide is Cc1cc(C)cc(OCC(=O)NCCSCc2ccccc2C#N)c1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide?
The InChIKey is PJWMLSDVXMCQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-9-16(2)11-19(10-15)24-13-20(23)22-7-8-25-14-18-6-4-3-5-17(18)12-21/h3-6,9-11H,7-8,13-14H2,1-2H3,(H,22,23).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide has a molecular weight of 354.48 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 8757095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).