N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

C20H20N4O2S2 — CID 29350465

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2ccccc21
InChIInChI=1S/C20H20N4O2S2/c1-26-12-11-24-17-8-4-2-6-15(17)23-20(24)28-14-19(25)22-16-7-3-5-9-18(16)27-13-10-21/h2-9H,11-14H2,1H3,(H,22,25)
InChIKeyXCOYWEXLUKXBOM-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.03
Rot. Bonds9

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 29350465) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID29350465
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2ccccc21
InChIInChI=1S/C20H20N4O2S2/c1-26-12-11-24-17-8-4-2-6-15(17)23-20(24)28-14-19(25)22-16-7-3-5-9-18(16)27-13-10-21/h2-9H,11-14H2,1H3,(H,22,25)
InChIKeyXCOYWEXLUKXBOM-UHFFFAOYSA-N
XLogP4.03
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-acetylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 7043408
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 4026208
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 24593283
N-(3-chloro-4-methylphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926754
N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4882317
(2R)-N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25352035
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926714
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16505827
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25340406

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide (CID 29350465) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is COCCn1c(SCC(=O)Nc2ccccc2SCC#N)nc2ccccc21.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is XCOYWEXLUKXBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S2/c1-26-12-11-24-17-8-4-2-6-15(17)23-20(24)28-14-19(25)22-16-7-3-5-9-18(16)27-13-10-21/h2-9H,11-14H2,1H3,(H,22,25).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 412.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 29350465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).