N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide

C15H16N2O5S — CID 4106879

IUPACN-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
SMILESCC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H16N2O5S/c1-8-14(19)17(15(20)9(2)23-8)6-13(18)16-10-3-4-11-12(5-10)22-7-21-11/h3-5,8-9H,6-7H2,1-2H3,(H,16,18)
InChIKeyWBIWXOYFBIBKLU-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.23
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide (PubChem CID 4106879) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
PubChem CID4106879
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
SMILESCC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C15H16N2O5S/c1-8-14(19)17(15(20)9(2)23-8)6-13(18)16-10-3-4-11-12(5-10)22-7-21-11/h3-5,8-9H,6-7H2,1-2H3,(H,16,18)
InChIKeyWBIWXOYFBIBKLU-UHFFFAOYSA-N
XLogP1.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide (CID 4106879) is N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide is CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide?
The InChIKey is WBIWXOYFBIBKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-8-14(19)17(15(20)9(2)23-8)6-13(18)16-10-3-4-11-12(5-10)22-7-21-11/h3-5,8-9H,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide has a molecular weight of 336.37 g/mol, XLogP of 1.23, 3 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-yl)-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide is sourced from PubChem (CID 4106879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).