N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide

C19H28N2O5S — CID 108510571

IUPACN'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O5S/c1-5-21(15-9-10-27(24,25)12-15)19(23)18(22)20-14(4)16-11-13(3)7-8-17(16)26-6-2/h7-8,11,14-15H,5-6,9-10,12H2,1-4H3,(H,20,22)
InChIKeyJIGRWOZKIWKAQT-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.61
Rot. Bonds6

About N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide

N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide (PubChem CID 108510571) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide
PubChem CID108510571
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28N2O5S/c1-5-21(15-9-10-27(24,25)12-15)19(23)18(22)20-14(4)16-11-13(3)7-8-17(16)26-6-2/h7-8,11,14-15H,5-6,9-10,12H2,1-4H3,(H,20,22)
InChIKeyJIGRWOZKIWKAQT-UHFFFAOYSA-N
XLogP1.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.61
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-(3,4-diethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108519884
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985511
3-acetamido-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 134011457
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[methyl-(1-methylpiperidin-4-yl)amino]prop-2-enamide
CID 108847711
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526948
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 26766799
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)oxamide
CID 108515572
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108510678

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide (CID 108510571) is N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide is CCOc1ccc(C)cc1C(C)NC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide?
The InChIKey is JIGRWOZKIWKAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-21(15-9-10-27(24,25)12-15)19(23)18(22)20-14(4)16-11-13(3)7-8-17(16)26-6-2/h7-8,11,14-15H,5-6,9-10,12H2,1-4H3,(H,20,22).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide?
N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide has a molecular weight of 396.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-ethyloxamide is sourced from PubChem (CID 108510571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).