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

C13H13FN2O3S — CID 2148177

IUPAC2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)5-15-11(17)6-16-12(18)7-20-8-13(16)19/h1-4H,5-8H2,(H,15,17)
InChIKeyMIVJMXMFZJQHJH-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.54
Rot. Bonds4

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

2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 2148177) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID2148177
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)5-15-11(17)6-16-12(18)7-20-8-13(16)19/h1-4H,5-8H2,(H,15,17)
InChIKeyMIVJMXMFZJQHJH-UHFFFAOYSA-N
XLogP0.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Benzylpiperazine-2,6-dione
CID 560967
2-(2-Fluorophenyl)-1,3-thiazolan-4-one
CID 2732088
1-Piperidineacetamide, 4-methyl-N-(phenylmethyl)-
CID 972703
2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(2-phenylethyl)acetamide
CID 3640249
N-(4-fluorobenzyl)-2-[(4-fluorobenzyl)thio]acetamide
CID 5045192
N-benzyl-2-[4-(3-fluorobenzyl)-1-piperazinyl]acetamide
CID 6464809
Piperidine, 1-[[(phenylmethyl)amino]acetyl]-
CID 11776124
(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
CID 25134251
(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
CID 25134252
N-Benzyl-2-(2,4-dioxo-thiazolidin-3-yl)-acetamide
CID 645418
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 2451479
5-Oxo-tetrahydro-thiophene-3-carboxylic acid cyclohexylcarbamoylmethyl-(4-fluoro-benzyl)-amide
CID 3219503

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 2148177) is 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide is O=C(CN1C(=O)CSCC1=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is MIVJMXMFZJQHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)5-15-11(17)6-16-12(18)7-20-8-13(16)19/h1-4H,5-8H2,(H,15,17).
What are the key properties of 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 296.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 2148177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).