2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide

C18H24N2O4S — CID 2148307

IUPAC2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)[C@H](CC)S[C@@H](CC)C2=O)cc1
InChIInChI=1S/C18H24N2O4S/c1-4-14-17(22)20(18(23)15(5-2)25-14)11-16(21)19-12-7-9-13(10-8-12)24-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyTWCUBKYILLCTMU-GJZGRUSLSA-N
MW364.47 g/mol
LogP2.68
Rot. Bonds7

About 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2148307) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2148307
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)[C@H](CC)S[C@@H](CC)C2=O)cc1
InChIInChI=1S/C18H24N2O4S/c1-4-14-17(22)20(18(23)15(5-2)25-14)11-16(21)19-12-7-9-13(10-8-12)24-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyTWCUBKYILLCTMU-GJZGRUSLSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2148334
ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
CID 7172834
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 2148360
2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 23197999
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3398584
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 3155220
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2148321
N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148327
N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2-fluorophenyl)acetamide
CID 2148300
ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 2148307) is 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)[C@H](CC)S[C@@H](CC)C2=O)cc1.
What is the InChIKey of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is TWCUBKYILLCTMU-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-4-14-17(22)20(18(23)15(5-2)25-14)11-16(21)19-12-7-9-13(10-8-12)24-6-3/h7-10,14-15H,4-6,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 364.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2148307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).