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

C17H21FN2O3S — CID 4139193

IUPAC2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCC1SC(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H21FN2O3S/c1-3-13-16(22)20(17(23)14(4-2)24-13)10-15(21)19-9-11-5-7-12(18)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyMSDLDRZUHBRPKG-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.10
Rot. Bonds6

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

2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 4139193) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID4139193
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCC1SC(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H21FN2O3S/c1-3-13-16(22)20(17(23)14(4-2)24-13)10-15(21)19-9-11-5-7-12(18)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21)
InChIKeyMSDLDRZUHBRPKG-UHFFFAOYSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 4139193) is 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide is CCC1SC(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C1=O.
What is the InChIKey of 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is MSDLDRZUHBRPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-3-13-16(22)20(17(23)14(4-2)24-13)10-15(21)19-9-11-5-7-12(18)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21).
What are the key properties of 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 352.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 4139193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).