N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide

C21H24N2O5S — CID 56515048

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H24N2O5S/c1-22(14-16-7-8-18-19(13-16)28-15-27-18)21(24)20(17-5-3-2-4-6-17)23-9-11-29(25,26)12-10-23/h2-8,13,20H,9-12,14-15H2,1H3
InChIKeyLCFJYEDSSCGMGT-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.85
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide (PubChem CID 56515048) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
PubChem CID56515048
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H24N2O5S/c1-22(14-16-7-8-18-19(13-16)28-15-27-18)21(24)20(17-5-3-2-4-6-17)23-9-11-29(25,26)12-10-23/h2-8,13,20H,9-12,14-15H2,1H3
InChIKeyLCFJYEDSSCGMGT-UHFFFAOYSA-N
XLogP1.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
CID 56573025
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide
CID 56573537
N-[(3-acetamidophenyl)methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 167768927
3-amino-4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64896499
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide
CID 2485208
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethyl)piperazine-1-carboxamide
CID 113107192
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N-methylpropanamide;oxalic acid
CID 18774706
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
N-[3-[benzyl(methyl)amino]propyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide
CID 56516594
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide (CID 56515048) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)C(c1ccccc1)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
The InChIKey is LCFJYEDSSCGMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(14-16-7-8-18-19(13-16)28-15-27-18)21(24)20(17-5-3-2-4-6-17)23-9-11-29(25,26)12-10-23/h2-8,13,20H,9-12,14-15H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide has a molecular weight of 416.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methyl-2-phenylacetamide is sourced from PubChem (CID 56515048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).