N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide

C20H20N2O3S — CID 2086786

IUPACN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-3-5-16(6-4-15)22(10-2-9-21)20(23)14-26-17-7-8-18-19(13-17)25-12-11-24-18/h3-8,13H,2,10-12,14H2,1H3
InChIKeyDKQBMDQCVACEHC-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.81
Rot. Bonds6

About N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide

N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide (PubChem CID 2086786) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide
PubChem CID2086786
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-3-5-16(6-4-15)22(10-2-9-21)20(23)14-26-17-7-8-18-19(13-17)25-12-11-24-18/h3-8,13H,2,10-12,14H2,1H3
InChIKeyDKQBMDQCVACEHC-UHFFFAOYSA-N
XLogP3.81
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
CID 2086772
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 2516099
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 2997885
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
CID 2998787
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4803461
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 4806920
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]acetamide
CID 5159046
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 9507537
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 7661771
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanoyl-methyl-amino]-N-(4-methoxyphenyl)ethanamide
CID 9438296
2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24979962
1-Thia-4,8-diazaspiro(4.5)decan-3-one, 8-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-4-(4-methylphenyl)-, monohydrochloride
CID 212765

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide (CID 2086786) is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)CSc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide?
The InChIKey is DKQBMDQCVACEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-15-3-5-16(6-4-15)22(10-2-9-21)20(23)14-26-17-7-8-18-19(13-17)25-12-11-24-18/h3-8,13H,2,10-12,14H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide?
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide has a molecular weight of 368.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2086786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).