2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide

C20H22N2O5S — CID 4238545

IUPAC2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCC(NC(C)=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-13(23)22-17(11-28-16-6-4-15(25-2)5-7-16)20(24)21-10-14-3-8-18-19(9-14)27-12-26-18/h3-9,17H,10-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQOAHZMXMNFHJAT-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.34
Rot. Bonds8

About 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide

2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 4238545) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID4238545
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCOc1ccc(SCC(NC(C)=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5S/c1-13(23)22-17(11-28-16-6-4-15(25-2)5-7-16)20(24)21-10-14-3-8-18-19(9-14)27-12-26-18/h3-9,17H,10-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQOAHZMXMNFHJAT-UHFFFAOYSA-N
XLogP2.34
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide 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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788157
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901991
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 51422980
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylacetamide
CID 51271886

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide (CID 4238545) is 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide is COc1ccc(SCC(NC(C)=O)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is QOAHZMXMNFHJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13(23)22-17(11-28-16-6-4-15(25-2)5-7-16)20(24)21-10-14-3-8-18-19(9-14)27-12-26-18/h3-9,17H,10-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide?
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 402.47 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 4238545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).