N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

C18H26ClN3O4S — CID 108527205

IUPACN-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESCc1cc(C)c(NC(=O)C(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C18H26ClN3O4S/c1-12-9-13(2)16(15(19)10-12)20-17(23)18(24)22(7-6-21(3)4)14-5-8-27(25,26)11-14/h9-10,14H,5-8,11H2,1-4H3,(H,20,23)
InChIKeyFRMVAQWSWOIKHS-UHFFFAOYSA-N
MW415.94 g/mol
LogP1.47
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide

N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (PubChem CID 108527205) has the molecular formula C18H26ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
PubChem CID108527205
Molecular FormulaC18H26ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
SMILESCc1cc(C)c(NC(=O)C(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C18H26ClN3O4S/c1-12-9-13(2)16(15(19)10-12)20-17(23)18(24)22(7-6-21(3)4)14-5-8-27(25,26)11-14/h9-10,14H,5-8,11H2,1-4H3,(H,20,23)
InChIKeyFRMVAQWSWOIKHS-UHFFFAOYSA-N
XLogP1.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.47
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'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8622003
N-cycloheptyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527178
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethyl-1H-indol-3-yl)acetamide
CID 46966356
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622002
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(2,4,6-trimethylanilino)propanamide
CID 109026631
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701
6-N-(2-chloro-4,6-dimethylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862810

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide (CID 108527205) is N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is Cc1cc(C)c(NC(=O)C(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
The InChIKey is FRMVAQWSWOIKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O4S/c1-12-9-13(2)16(15(19)10-12)20-17(23)18(24)22(7-6-21(3)4)14-5-8-27(25,26)11-14/h9-10,14H,5-8,11H2,1-4H3,(H,20,23).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide?
N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide has a molecular weight of 415.94 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide is sourced from PubChem (CID 108527205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).