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

C19H17FN2O3S — CID 2516099

IUPACN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c20-14-2-4-15(5-3-14)22(9-1-8-21)19(23)13-26-16-6-7-17-18(12-16)25-11-10-24-17/h2-7,12H,1,9-11,13H2
InChIKeyXVQOJPFOVPVPLP-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.64
Rot. Bonds6

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

N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide (PubChem CID 2516099) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
PubChem CID2516099
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC NameN-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c20-14-2-4-15(5-3-14)22(9-1-8-21)19(23)13-26-16-6-7-17-18(12-16)25-11-10-24-17/h2-7,12H,1,9-11,13H2
InChIKeyXVQOJPFOVPVPLP-UHFFFAOYSA-N
XLogP3.64
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-methoxyphenyl)acetamide
CID 2997885
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
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanoyl-methyl-amino]-N-(4-methoxyphenyl)ethanamide
CID 9438296

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide (CID 2516099) is N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide is N#CCCN(C(=O)CSc1ccc2c(c1)OCCO2)c1ccc(F)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide?
The InChIKey is XVQOJPFOVPVPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c20-14-2-4-15(5-3-14)22(9-1-8-21)19(23)13-26-16-6-7-17-18(12-16)25-11-10-24-17/h2-7,12H,1,9-11,13H2.
What are the key properties of N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide?
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide has a molecular weight of 372.42 g/mol, XLogP of 3.64, 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-fluorophenyl)acetamide is sourced from PubChem (CID 2516099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).