N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide

C17H25N3O5S — CID 108527257

IUPACN-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1cccc(N(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O5S/c1-19(2)14-6-4-5-13(11-14)18-16(21)17(22)20(8-9-25-3)15-7-10-26(23,24)12-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,18,21)
InChIKeyWRAKVDWNYCOVHO-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.35
Rot. Bonds6

About N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide

N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (PubChem CID 108527257) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
PubChem CID108527257
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC NameN-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)Nc1cccc(N(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H25N3O5S/c1-19(2)14-6-4-5-13(11-14)18-16(21)17(22)20(8-9-25-3)15-7-10-26(23,24)12-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,18,21)
InChIKeyWRAKVDWNYCOVHO-UHFFFAOYSA-N
XLogP0.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
3-(3-bromophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108870165
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515179
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (CID 108527257) is N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is COCCN(C(=O)C(=O)Nc1cccc(N(C)C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The InChIKey is WRAKVDWNYCOVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-19(2)14-6-4-5-13(11-14)18-16(21)17(22)20(8-9-25-3)15-7-10-26(23,24)12-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,18,21).
What are the key properties of N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide has a molecular weight of 383.47 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is sourced from PubChem (CID 108527257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).