N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

C23H26N2O3S — CID 7468688

IUPACN-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C23H26N2O3S/c1-15-12-16(2)18(4)23(17(15)3)29-14-22(26)25(9-5-8-24)19-6-7-20-21(13-19)28-11-10-27-20/h6-7,12-13H,5,9-11,14H2,1-4H3
InChIKeyUUNOXSLXDSRJDG-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.73
Rot. Bonds6

About N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide

N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (PubChem CID 7468688) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
PubChem CID7468688
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
SMILESCc1cc(C)c(C)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C23H26N2O3S/c1-15-12-16(2)18(4)23(17(15)3)29-14-22(26)25(9-5-8-24)19-6-7-20-21(13-19)28-11-10-27-20/h6-7,12-13H,5,9-11,14H2,1-4H3
InChIKeyUUNOXSLXDSRJDG-UHFFFAOYSA-N
XLogP4.73
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785186
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2675990
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4875733
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2676030
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2676150
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 2086785
cis-(1R,2S)-N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-nitrocyclopropane-1-carboxamide
CID 95623336
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 2676008
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991870
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759410
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7466907

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide (CID 7468688) is N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is Cc1cc(C)c(C)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
The InChIKey is UUNOXSLXDSRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-15-12-16(2)18(4)23(17(15)3)29-14-22(26)25(9-5-8-24)19-6-7-20-21(13-19)28-11-10-27-20/h6-7,12-13H,5,9-11,14H2,1-4H3.
What are the key properties of N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide?
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide has a molecular weight of 410.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide is sourced from PubChem (CID 7468688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).