3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide

C21H21FN4O4S — CID 86715899

IUPAC3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(C(=O)Nc3ccc(C#N)cc3O)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H21FN4O4S/c1-20(2)19(24)26-21(3,11-31(20,29)30)14-9-13(5-6-15(14)22)18(28)25-16-7-4-12(10-23)8-17(16)27/h4-9,27H,11H2,1-3H3,(H2,24,26)(H,25,28)/t21-/m0/s1
InChIKeyAFLCZLQKLWUSJR-NRFANRHFSA-N
MW444.49 g/mol
LogP2.43
Rot. Bonds3

About 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide

3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide (PubChem CID 86715899) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
PubChem CID86715899
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(C(=O)Nc3ccc(C#N)cc3O)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H21FN4O4S/c1-20(2)19(24)26-21(3,11-31(20,29)30)14-9-13(5-6-15(14)22)18(28)25-16-7-4-12(10-23)8-17(16)27/h4-9,27H,11H2,1-3H3,(H2,24,26)(H,25,28)/t21-/m0/s1
InChIKeyAFLCZLQKLWUSJR-NRFANRHFSA-N
XLogP2.43
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
1-amino-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropane-1-carboxamide
CID 89095160
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-(2-amino-4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 78965367
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 89094950
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-methyloxetan-3-yl)ethanone
CID 149347021
3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
N-(2-amino-4-cyanophenyl)-3-bromo-4-fluorobenzamide
CID 107948846
N-(2-amino-4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 81287674
3-[5-[2-(4-chlorophenyl)ethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125899
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 72548198
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
CID 85471907

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide?
The IUPAC name of 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide (CID 86715899) is 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide is CC1(C)C(N)=N[C@](C)(c2cc(C(=O)Nc3ccc(C#N)cc3O)ccc2F)CS1(=O)=O.
What is the InChIKey of 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide?
The InChIKey is AFLCZLQKLWUSJR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-20(2)19(24)26-21(3,11-31(20,29)30)14-9-13(5-6-15(14)22)18(28)25-16-7-4-12(10-23)8-17(16)27/h4-9,27H,11H2,1-3H3,(H2,24,26)(H,25,28)/t21-/m0/s1.
What are the key properties of 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide?
3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide has a molecular weight of 444.49 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-N-(4-cyano-2-hydroxyphenyl)-4-fluorobenzamide is sourced from PubChem (CID 86715899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).