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

C18H18N2O2S — CID 8964627

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-17-7-5-14(6-8-17)11-20-18(21)13-23-12-16-4-2-3-15(9-16)10-19/h2-9H,11-13H2,1H3,(H,20,21)
InChIKeyKBHMUAJKQIEAIB-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.12
Rot. Bonds7

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

2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 8964627) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID8964627
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H18N2O2S/c1-22-17-7-5-14(6-8-17)11-20-18(21)13-23-12-16-4-2-3-15(9-16)10-19/h2-9H,11-13H2,1H3,(H,20,21)
InChIKeyKBHMUAJKQIEAIB-UHFFFAOYSA-N
XLogP3.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8964683
N-[(3-methoxyphenyl)methyl]-2-(naphthalen-2-ylmethylsulfanyl)acetamide
CID 112769045
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53365769
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
2-[(4-methoxyphenyl)methylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 53279657
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8928793
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7973630

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 8964627) is 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSCc2cccc(C#N)c2)cc1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is KBHMUAJKQIEAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-22-17-7-5-14(6-8-17)11-20-18(21)13-23-12-16-4-2-3-15(9-16)10-19/h2-9H,11-13H2,1H3,(H,20,21).
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 326.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 8964627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).