N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide

C16H21N3O5S — CID 108526478

IUPACN'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide
SMILESCCN(C(=O)C(=O)N(C(C)=O)c1cccc(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O5S/c1-3-18(14-7-8-25(23,24)10-14)15(21)16(22)19(11(2)20)13-6-4-5-12(17)9-13/h4-6,9,14H,3,7-8,10,17H2,1-2H3
InChIKeyCAWFQDDQHUTRHM-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.18
Rot. Bonds3

About N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide

N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide (PubChem CID 108526478) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide.

Molecular Properties

Compound NameN'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide
PubChem CID108526478
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide
SMILESCCN(C(=O)C(=O)N(C(C)=O)c1cccc(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O5S/c1-3-18(14-7-8-25(23,24)10-14)15(21)16(22)19(11(2)20)13-6-4-5-12(17)9-13/h4-6,9,14H,3,7-8,10,17H2,1-2H3
InChIKeyCAWFQDDQHUTRHM-UHFFFAOYSA-N
XLogP0.18
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 106591044
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113127233
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113128927
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide?
The IUPAC name of N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide (CID 108526478) is N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide.
What is the SMILES notation for N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide?
The canonical SMILES for N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide is CCN(C(=O)C(=O)N(C(C)=O)c1cccc(N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide?
The InChIKey is CAWFQDDQHUTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-18(14-7-8-25(23,24)10-14)15(21)16(22)19(11(2)20)13-6-4-5-12(17)9-13/h4-6,9,14H,3,7-8,10,17H2,1-2H3.
What are the key properties of N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide?
N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide has a molecular weight of 367.43 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide is sourced from PubChem (CID 108526478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).