2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide

C22H28N2O2S — CID 8513137

IUPAC2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2O2S/c1-26-20-6-3-2-5-19(20)24(8-4-7-23)21(25)15-27-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-3,5-6,16-18H,4,8-15H2,1H3
InChIKeyFVHASFGQHGGUFK-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.64
Rot. Bonds7

About 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide

2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide (PubChem CID 8513137) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
PubChem CID8513137
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N2O2S/c1-26-20-6-3-2-5-19(20)24(8-4-7-23)21(25)15-27-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-3,5-6,16-18H,4,8-15H2,1H3
InChIKeyFVHASFGQHGGUFK-UHFFFAOYSA-N
XLogP4.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7754877
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 8786837
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895043
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8543225
N-(2-cyanoethyl)-2-[(4,6-dichloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2311762
cis-[1-[N-(2-cyanoethyl)-2-methoxyanilino]-1-oxopropan-2-yl] (1R,2R)-2-fluorocyclopropane-1-carboxylate
CID 166312910
2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253601
N,N-bis(2-cyanoethyl)-2-(2-methoxyphenyl)sulfanylacetamide
CID 51095132
[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2518107
[2-[acetyl(2-cyanoethyl)amino]phenyl] acetate
CID 12885898
3-[N-(2-hydroxyethyl)-2-methoxyanilino]propanenitrile
CID 156774848
1-(2-cyanoethyl)-3-(2,6-diethylphenyl)-1-(2-methoxyphenyl)thiourea
CID 23821632

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide (CID 8513137) is 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(CCC#N)C(=O)CSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is FVHASFGQHGGUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-26-20-6-3-2-5-19(20)24(8-4-7-23)21(25)15-27-22-12-16-9-17(13-22)11-18(10-16)14-22/h2-3,5-6,16-18H,4,8-15H2,1H3.
What are the key properties of 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide?
2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 384.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 8513137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).