N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide

C19H18N2O3S — CID 51168842

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESCC(NC(=O)CSCc1ccc(C#N)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3S/c1-13(16-6-7-17-18(8-16)24-12-23-17)21-19(22)11-25-10-15-4-2-14(9-20)3-5-15/h2-8,13H,10-12H2,1H3,(H,21,22)
InChIKeySKVAIZMNGSLLGZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.40
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide (PubChem CID 51168842) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
PubChem CID51168842
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESCC(NC(=O)CSCc1ccc(C#N)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3S/c1-13(16-6-7-17-18(8-16)24-12-23-17)21-19(22)11-25-10-15-4-2-14(9-20)3-5-15/h2-8,13H,10-12H2,1H3,(H,21,22)
InChIKeySKVAIZMNGSLLGZ-UHFFFAOYSA-N
XLogP3.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18143430
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 17401729
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 84984720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78908462
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide (CID 51168842) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide is CC(NC(=O)CSCc1ccc(C#N)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The InChIKey is SKVAIZMNGSLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13(16-6-7-17-18(8-16)24-12-23-17)21-19(22)11-25-10-15-4-2-14(9-20)3-5-15/h2-8,13H,10-12H2,1H3,(H,21,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide has a molecular weight of 354.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 51168842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).