N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide

C16H22N2O3S — CID 94028349

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCSCC1
InChIInChI=1S/C16H22N2O3S/c1-17(16(19)11-18-6-8-22-9-7-18)10-13-12-20-14-4-2-3-5-15(14)21-13/h2-5,13H,6-12H2,1H3/t13-/m1/s1
InChIKeyIWKTXFVVETVNOC-CYBMUJFWSA-N
MW322.43 g/mol
LogP1.33
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide (PubChem CID 94028349) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
PubChem CID94028349
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCSCC1
InChIInChI=1S/C16H22N2O3S/c1-17(16(19)11-18-6-8-22-9-7-18)10-13-12-20-14-4-2-3-5-15(14)21-13/h2-5,13H,6-12H2,1H3/t13-/m1/s1
InChIKeyIWKTXFVVETVNOC-CYBMUJFWSA-N
XLogP1.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596148
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8621539
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 30657093
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-methylacetamide
CID 51934843
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-thiophen-3-ylacetamide
CID 51144825
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4R)-4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl]acetamide
CID 30472651
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 97269960

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide (CID 94028349) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCSCC1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide?
The InChIKey is IWKTXFVVETVNOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-17(16(19)11-18-6-8-22-9-7-18)10-13-12-20-14-4-2-3-5-15(14)21-13/h2-5,13H,6-12H2,1H3/t13-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide has a molecular weight of 322.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide is sourced from PubChem (CID 94028349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).