3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile

C20H20FN3O2S — CID 66563498

IUPAC3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20FN3O2S/c1-19(2)18(23)24-20(3,12-27(19,25)26)16-10-15(7-8-17(16)21)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t20-/m0/s1
InChIKeySHQIKGYPUZBLBG-FQEVSTJZSA-N
MW385.46 g/mol
LogP3.14
Rot. Bonds2

About 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile

3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile (PubChem CID 66563498) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile
PubChem CID66563498
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H20FN3O2S/c1-19(2)18(23)24-20(3,12-27(19,25)26)16-10-15(7-8-17(16)21)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t20-/m0/s1
InChIKeySHQIKGYPUZBLBG-FQEVSTJZSA-N
XLogP3.14
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile with MolForge

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Related Compounds

3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
US9499502, 27bj-a
CID 89094909
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 89095299
(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-[3-(trifluoromethyl)phenyl]-2H-1,4-thiazin-5-amine
CID 89095402
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorothiophen-2-yl]benzonitrile
CID 90137879
US9499502, 27bj-b
CID 90137895
US9499502, 27bm-a
CID 90137898
US9499502, 27br-a
CID 90137905
US9499502, 27bs-a
CID 90137907
US11021493, Example 212
CID 135125014
US11021493, Example 279
CID 135125898
US9499502, Table A: Entry 11
CID 89095185

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile?
The IUPAC name of 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile (CID 66563498) is 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile?
The canonical SMILES for 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile is CC1(C)C(N)=N[C@](C)(c2cc(-c3cccc(C#N)c3)ccc2F)CS1(=O)=O.
What is the InChIKey of 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile?
The InChIKey is SHQIKGYPUZBLBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-19(2)18(23)24-20(3,12-27(19,25)26)16-10-15(7-8-17(16)21)14-6-4-5-13(9-14)11-22/h4-10H,12H2,1-3H3,(H2,23,24)/t20-/m0/s1.
What are the key properties of 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile?
3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile has a molecular weight of 385.46 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]benzonitrile is sourced from PubChem (CID 66563498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).