N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide

C17H25N3O4S — CID 108515684

IUPACN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H25N3O4S/c1-13-5-4-6-14(11-13)18-16(21)17(22)20(9-8-19(2)3)15-7-10-25(23,24)12-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,18,21)
InChIKeyIAOUOOGFHFJDMX-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.51
Rot. Bonds5

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

N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide (PubChem CID 108515684) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
PubChem CID108515684
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H25N3O4S/c1-13-5-4-6-14(11-13)18-16(21)17(22)20(9-8-19(2)3)15-7-10-25(23,24)12-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,18,21)
InChIKeyIAOUOOGFHFJDMX-UHFFFAOYSA-N
XLogP0.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527172
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527205
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109138836
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide (CID 108515684) is N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide?
The InChIKey is IAOUOOGFHFJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-13-5-4-6-14(11-13)18-16(21)17(22)20(9-8-19(2)3)15-7-10-25(23,24)12-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,18,21).
What are the key properties of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide?
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide has a molecular weight of 367.47 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide is sourced from PubChem (CID 108515684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).