2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H24N2O5S — CID 25163790

IUPAC2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-23(12-15-3-8-18-19(11-15)28-10-9-27-18)21(25)14-29-13-20(24)22-16-4-6-17(26-2)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,24)
InChIKeyQCFJUBHCPXJWNZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.80
Rot. Bonds8

About 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 25163790) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID25163790
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-23(12-15-3-8-18-19(11-15)28-10-9-27-18)21(25)14-29-13-20(24)22-16-4-6-17(26-2)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,24)
InChIKeyQCFJUBHCPXJWNZ-UHFFFAOYSA-N
XLogP2.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 25163790) is 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is QCFJUBHCPXJWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-23(12-15-3-8-18-19(11-15)28-10-9-27-18)21(25)14-29-13-20(24)22-16-4-6-17(26-2)7-5-16/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,24).
What are the key properties of 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 416.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 25163790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).