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

C18H27N3O4S — CID 108518612

IUPACN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide
SMILESCCN(C(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-4-20(15-8-6-5-7-9-15)17(22)18(23)21(12-11-19(2)3)16-10-13-26(24,25)14-16/h5-9,16H,4,10-14H2,1-3H3
InChIKeyBLGTYOZUFLMPFK-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.62
Rot. Bonds6

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

N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide (PubChem CID 108518612) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide
PubChem CID108518612
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide
SMILESCCN(C(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-4-20(15-8-6-5-7-9-15)17(22)18(23)21(12-11-19(2)3)16-10-13-26(24,25)14-16/h5-9,16H,4,10-14H2,1-3H3
InChIKeyBLGTYOZUFLMPFK-UHFFFAOYSA-N
XLogP0.62
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109372528
N-cyclopentyl-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108505986
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-ethyl-N-phenylpyridine-2-carboxamide
CID 109194030
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(N-methylanilino)pyridazine-3-carboxamide
CID 109123703

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide?
The IUPAC name of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide (CID 108518612) is N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide.
What is the SMILES notation for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide?
The canonical SMILES for N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide is CCN(C(=O)C(=O)N(CCN(C)C)C1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide?
The InChIKey is BLGTYOZUFLMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-4-20(15-8-6-5-7-9-15)17(22)18(23)21(12-11-19(2)3)16-10-13-26(24,25)14-16/h5-9,16H,4,10-14H2,1-3H3.
What are the key properties of N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide?
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide has a molecular weight of 381.50 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 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-ethyl-N-phenyloxamide is sourced from PubChem (CID 108518612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).