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

C20H20N2O4S — CID 2997885

IUPACN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O4S/c1-24-17-6-3-2-5-16(17)22(10-4-9-21)20(23)14-27-15-7-8-18-19(13-15)26-12-11-25-18/h2-3,5-8,13H,4,10-12,14H2,1H3
InChIKeyYVKCLENINSPDGB-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.51
Rot. Bonds7

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

N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide (PubChem CID 2997885) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
PubChem CID2997885
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H20N2O4S/c1-24-17-6-3-2-5-16(17)22(10-4-9-21)20(23)14-27-15-7-8-18-19(13-15)26-12-11-25-18/h2-3,5-8,13H,4,10-12,14H2,1H3
InChIKeyYVKCLENINSPDGB-UHFFFAOYSA-N
XLogP3.51
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
CID 2086772
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 2089406
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methylphenyl)acetamide
CID 2086786
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-phenylacetamide
CID 2998787
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 3322430
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)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25162742
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
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 801394

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide (CID 2997885) is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide is COc1ccccc1N(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
The InChIKey is YVKCLENINSPDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-24-17-6-3-2-5-16(17)22(10-4-9-21)20(23)14-27-15-7-8-18-19(13-15)26-12-11-25-18/h2-3,5-8,13H,4,10-12,14H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide?
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2997885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).