3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C21H20F3N3O2S — CID 3628379

IUPAC3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)CC(C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2S/c1-27-18(28)13-17(19(29)25-11-10-14-6-3-2-4-7-14)30-20(27)26-16-9-5-8-15(12-16)21(22,23)24/h2-9,12,17H,10-11,13H2,1H3,(H,25,29)/b26-20-
InChIKeyVYXFOPUVZOZUMW-QOMWVZHYSA-N
MW435.47 g/mol
LogP4.02
Rot. Bonds5

About 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3628379) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID3628379
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESCN1C(=O)CC(C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O2S/c1-27-18(28)13-17(19(29)25-11-10-14-6-3-2-4-7-14)30-20(27)26-16-9-5-8-15(12-16)21(22,23)24/h2-9,12,17H,10-11,13H2,1H3,(H,25,29)/b26-20-
InChIKeyVYXFOPUVZOZUMW-QOMWVZHYSA-N
XLogP4.02
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4138876
3-[2-(4-methoxyphenyl)ethyl]-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3602911
(6S)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxylic acid
CID 700592
(6S)-2-(4-iodophenyl)imino-3-methyl-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 1299584
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 1128922
ethyl 4-[[3-methyl-4-oxo-6-(2-phenylethylcarbamoyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 2936328
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3619455
N-(2-fluorophenyl)-4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3304027
N-(3-chloro-4-methylphenyl)-4-oxo-3-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 5100745
N-(4-ethoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3283926
methyl 4-[[4-oxo-3-(3-phenylpropyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4101553
methyl 4-[[(6R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25322788

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3628379) is 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CN1C(=O)CC(C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is VYXFOPUVZOZUMW-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-27-18(28)13-17(19(29)25-11-10-14-6-3-2-4-7-14)30-20(27)26-16-9-5-8-15(12-16)21(22,23)24/h2-9,12,17H,10-11,13H2,1H3,(H,25,29)/b26-20-.
What are the key properties of 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3628379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).