2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide

C24H31N3O5S — CID 54322164

IUPAC2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide
SMILESCS(=O)c1ccc(NC(=O)CN2CCC(NCC(O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-33(30)19-8-6-18(7-9-19)26-24(29)15-27-12-10-17(11-13-27)25-14-20(28)23-16-31-21-4-2-3-5-22(21)32-23/h2-9,17,20,23,25,28H,10-16H2,1H3,(H,26,29)
InChIKeySSKCTIJXFZBKTO-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.62
Rot. Bonds8

About 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide

2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide (PubChem CID 54322164) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide
PubChem CID54322164
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide
SMILESCS(=O)c1ccc(NC(=O)CN2CCC(NCC(O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-33(30)19-8-6-18(7-9-19)26-24(29)15-27-12-10-17(11-13-27)25-14-20(28)23-16-31-21-4-2-3-5-22(21)32-23/h2-9,17,20,23,25,28H,10-16H2,1H3,(H,26,29)
InChIKeySSKCTIJXFZBKTO-UHFFFAOYSA-N
XLogP1.62
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)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-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 13393395
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 13393356
acetic acid;2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 70091394
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940797
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 12608520
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-piperidin-1-ylacetamide
CID 847339
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 54036402
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
2-[4-[acetyl(ethyl)amino]piperidin-1-yl]-N-phenylacetamide
CID 70256212
2-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylcarbamoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 52657691
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
CID 26138

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide?
The IUPAC name of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide (CID 54322164) is 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide?
The canonical SMILES for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide is CS(=O)c1ccc(NC(=O)CN2CCC(NCC(O)C3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide?
The InChIKey is SSKCTIJXFZBKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-33(30)19-8-6-18(7-9-19)26-24(29)15-27-12-10-17(11-13-27)25-14-20(28)23-16-31-21-4-2-3-5-22(21)32-23/h2-9,17,20,23,25,28H,10-16H2,1H3,(H,26,29).
What are the key properties of 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide?
2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide has a molecular weight of 473.60 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-N-(4-methylsulfinylphenyl)acetamide is sourced from PubChem (CID 54322164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).