2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide

C20H20N2O3S — CID 55739513

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O3S/c1-22(12-17-6-7-18-19(10-17)25-9-8-24-18)20(23)14-26-13-16-4-2-15(11-21)3-5-16/h2-7,10H,8-9,12-14H2,1H3
InChIKeyQDWSGLVILHLBTP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.22
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide (PubChem CID 55739513) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
PubChem CID55739513
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O3S/c1-22(12-17-6-7-18-19(10-17)25-9-8-24-18)20(23)14-26-13-16-4-2-15(11-21)3-5-16/h2-7,10H,8-9,12-14H2,1H3
InChIKeyQDWSGLVILHLBTP-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 51168832
3-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 18082586
2-[(3-cyanophenyl)methylsulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8965051
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
2-[(4-cyanophenyl)methylsulfanyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 86852414
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
2-(2,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 8771115
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
N-(5-cyano-2-fluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 66853812

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide (CID 55739513) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)CSCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide?
The InChIKey is QDWSGLVILHLBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-22(12-17-6-7-18-19(10-17)25-9-8-24-18)20(23)14-26-13-16-4-2-15(11-21)3-5-16/h2-7,10H,8-9,12-14H2,1H3.
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide has a molecular weight of 368.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 55739513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).