N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

C18H26N2O6S — CID 108519884

IUPACN-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCOc1ccc(NC(=O)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C18H26N2O6S/c1-4-20(14-9-10-27(23,24)12-14)18(22)17(21)19-13-7-8-15(25-5-2)16(11-13)26-6-3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,21)
InChIKeyDEOZHAOSYMSETK-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.46
Rot. Bonds7

About N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide

N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (PubChem CID 108519884) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
PubChem CID108519884
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC NameN-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
SMILESCCOc1ccc(NC(=O)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C18H26N2O6S/c1-4-20(14-9-10-27(23,24)12-14)18(22)17(21)19-13-7-8-15(25-5-2)16(11-13)26-6-3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,21)
InChIKeyDEOZHAOSYMSETK-UHFFFAOYSA-N
XLogP1.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.46
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'-ethyloxamide
CID 108526938
N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide
CID 108510571
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526948
N-[3-[[(5-acetamido-2-ethoxyphenyl)sulfonyl-(1,1-dioxothiolan-3-yl)amino]-(1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
CID 164663221
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 55326224
2-(5-acetamido-2-methoxyanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 96520987
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869814

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide (CID 108519884) is N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is CCOc1ccc(NC(=O)C(=O)N(CC)C2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
The InChIKey is DEOZHAOSYMSETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-4-20(14-9-10-27(23,24)12-14)18(22)17(21)19-13-7-8-15(25-5-2)16(11-13)26-6-3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,19,21).
What are the key properties of N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide?
N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide has a molecular weight of 398.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide is sourced from PubChem (CID 108519884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).