N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide

C22H23F4N3O4S — CID 89094890

IUPACN-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(c3cccc(C(F)(F)F)c3)C(N)=N2)c1
InChIInChI=1S/C22H23F4N3O4S/c1-20(16-10-15(7-8-17(16)23)28-18(30)11-33-3)12-34(31,32)21(2,19(27)29-20)13-5-4-6-14(9-13)22(24,25)26/h4-10H,11-12H2,1-3H3,(H2,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKeyOLKBIPXUFNAFTP-SFTDATJTSA-N
MW501.50 g/mol
LogP3.35
Rot. Bonds5

About N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide

N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide (PubChem CID 89094890) has the molecular formula C22H23F4N3O4S and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
PubChem CID89094890
Molecular FormulaC22H23F4N3O4S
Molecular Weight501.50 g/mol
Exact Mass501.13
IUPAC NameN-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(c3cccc(C(F)(F)F)c3)C(N)=N2)c1
InChIInChI=1S/C22H23F4N3O4S/c1-20(16-10-15(7-8-17(16)23)28-18(30)11-33-3)12-34(31,32)21(2,19(27)29-20)13-5-4-6-14(9-13)22(24,25)26/h4-10H,11-12H2,1-3H3,(H2,27,29)(H,28,30)/t20-,21-/m0/s1
InChIKeyOLKBIPXUFNAFTP-SFTDATJTSA-N
XLogP3.35
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide (CID 89094890) is N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(F)c([C@]2(C)CS(=O)(=O)[C@@](C)(c3cccc(C(F)(F)F)c3)C(N)=N2)c1.
What is the InChIKey of N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
The InChIKey is OLKBIPXUFNAFTP-SFTDATJTSA-N. The full InChI is InChI=1S/C22H23F4N3O4S/c1-20(16-10-15(7-8-17(16)23)28-18(30)11-33-3)12-34(31,32)21(2,19(27)29-20)13-5-4-6-14(9-13)22(24,25)26/h4-10H,11-12H2,1-3H3,(H2,27,29)(H,28,30)/t20-,21-/m0/s1.
What are the key properties of N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide?
N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide has a molecular weight of 501.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,6S)-5-amino-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 89094890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).