N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

C20H23N3O4S — CID 9166245

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N3O4S/c1-23(13-20(25)22-15-5-3-4-6-18(15)28-2)12-19(24)21-14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyIGUVPBVTVRKNNR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.69
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (PubChem CID 9166245) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
PubChem CID9166245
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N3O4S/c1-23(13-20(25)22-15-5-3-4-6-18(15)28-2)12-19(24)21-14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyIGUVPBVTVRKNNR-UHFFFAOYSA-N
XLogP2.69
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide with MolForge

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 40714282
N-(2-chlorophenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 4824789
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4806218
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9105977
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
N-methyl-4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 8814792
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7986998
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (CID 9166245) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The InChIKey is IGUVPBVTVRKNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-23(13-20(25)22-15-5-3-4-6-18(15)28-2)12-19(24)21-14-7-8-16-17(11-14)27-10-9-26-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide has a molecular weight of 401.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 9166245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).