N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

C15H19N3O5S — CID 108526481

IUPACN-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19N3O5S/c1-10(19)16-11-4-3-5-12(8-11)17-14(20)15(21)18(2)13-6-7-24(22,23)9-13/h3-5,8,13H,6-7,9H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyKLRVBAUYIWRXQH-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.23
Rot. Bonds3

About N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (PubChem CID 108526481) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
PubChem CID108526481
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC NameN-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19N3O5S/c1-10(19)16-11-4-3-5-12(8-11)17-14(20)15(21)18(2)13-6-7-24(22,23)9-13/h3-5,8,13H,6-7,9H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyKLRVBAUYIWRXQH-UHFFFAOYSA-N
XLogP0.23
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
4-acetamido-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 26009067
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
3-[3-(aminomethyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 43649035
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The IUPAC name of N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (CID 108526481) is N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The canonical SMILES for N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is CC(=O)Nc1cccc(NC(=O)C(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The InChIKey is KLRVBAUYIWRXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-10(19)16-11-4-3-5-12(8-11)17-14(20)15(21)18(2)13-6-7-24(22,23)9-13/h3-5,8,13H,6-7,9H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide has a molecular weight of 353.40 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is sourced from PubChem (CID 108526481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).