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

C14H14N2O5S — CID 4066411

IUPACN-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
SMILESCC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H14N2O5S/c1-8-14(19)16(13(18)6-22-8)5-12(17)15-9-2-3-10-11(4-9)21-7-20-10/h2-4,8H,5-7H2,1H3,(H,15,17)
InChIKeyRZXWZGOKWLJYFR-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.84
Rot. Bonds3

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

N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide (PubChem CID 4066411) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
PubChem CID4066411
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
SMILESCC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H14N2O5S/c1-8-14(19)16(13(18)6-22-8)5-12(17)15-9-2-3-10-11(4-9)21-7-20-10/h2-4,8H,5-7H2,1H3,(H,15,17)
InChIKeyRZXWZGOKWLJYFR-UHFFFAOYSA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 863856
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetamide
CID 2465911
N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
CID 4005106
N-(1,3-benzodioxol-5-yl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 656215
N-(1,3-benzodioxol-5-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 1149625
N-(1,3-benzodioxol-5-yl)-2-(morpholin-4-yl)acetamide
CID 1537070
1-(3,4-Methylenedioxyphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783005
N-Benzo[1,3]dioxol-5-yl-2-(methanesulfonyl-phenyl-amino)-acetamide
CID 645332

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide (CID 4066411) is N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide is CC1SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide?
The InChIKey is RZXWZGOKWLJYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-8-14(19)16(13(18)6-22-8)5-12(17)15-9-2-3-10-11(4-9)21-7-20-10/h2-4,8H,5-7H2,1H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide has a molecular weight of 322.34 g/mol, XLogP of 0.84, 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-methyl-3,5-dioxothiomorpholin-4-yl)acetamide is sourced from PubChem (CID 4066411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).