2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C14H13F3N2O4S — CID 2148419

IUPAC2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@@H]1SCC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H13F3N2O4S/c1-8-13(22)19(12(21)7-24-8)6-11(20)18-9-2-4-10(5-3-9)23-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyMVEMKFZNPVIHIH-QMMMGPOBSA-N
MW362.33 g/mol
LogP2.01
Rot. Bonds4

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

2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 2148419) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID2148419
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@@H]1SCC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C14H13F3N2O4S/c1-8-13(22)19(12(21)7-24-8)6-11(20)18-9-2-4-10(5-3-9)23-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)/t8-/m0/s1
InChIKeyMVEMKFZNPVIHIH-QMMMGPOBSA-N
XLogP2.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.01
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
N-(3,4-dichlorophenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148393
2-(3-oxo-1,4-benzothiazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 51195005
N-(3-chloro-4-methylphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4550903
2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3530495
2-[(3R)-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98210814
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98113859
2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98113857
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148399
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711300
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3666642

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 2148419) is 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is C[C@@H]1SCC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MVEMKFZNPVIHIH-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-8-13(22)19(12(21)7-24-8)6-11(20)18-9-2-4-10(5-3-9)23-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20)/t8-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 362.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2148419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).