N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C20H20N2O6S — CID 20997225

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC1(C)CS(=O)(=O)N(c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)C1=O
InChIInChI=1S/C20H20N2O6S/c1-20(2)11-29(25,26)22(19(20)24)15-5-3-4-14(9-15)18(23)21-10-13-6-7-16-17(8-13)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,23)
InChIKeyQTDJXLYDDZVFKD-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.05
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 20997225) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID20997225
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCC1(C)CS(=O)(=O)N(c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)C1=O
InChIInChI=1S/C20H20N2O6S/c1-20(2)11-29(25,26)22(19(20)24)15-5-3-4-14(9-15)18(23)21-10-13-6-7-16-17(8-13)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,23)
InChIKeyQTDJXLYDDZVFKD-UHFFFAOYSA-N
XLogP2.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(tetrazol-1-yl)benzamide
CID 26911241
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CID 21007441
3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-ethyl-6-methylphenyl)benzamide
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1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
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N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-ethylanilino)methyl]benzamide
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N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
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CID 50814259
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CID 2082413
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N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 20997225) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is CC1(C)CS(=O)(=O)N(c2cccc(C(=O)NCc3ccc4c(c3)OCO4)c2)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is QTDJXLYDDZVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-20(2)11-29(25,26)22(19(20)24)15-5-3-4-14(9-15)18(23)21-10-13-6-7-16-17(8-13)28-12-27-16/h3-9H,10-12H2,1-2H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 416.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 20997225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).