[5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate

C13H16F4N6O3S — CID 174999983

IUPAC[5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate
SMILESCN=S1(=O)CC(C)(c2nc(N)ccc2F)N=C(OC(N)=O)N1CC(F)(F)F
InChIInChI=1S/C13H16F4N6O3S/c1-12(9-7(14)3-4-8(18)21-9)6-27(25,20-2)23(5-13(15,16)17)11(22-12)26-10(19)24/h3-4H,5-6H2,1-2H3,(H2,18,21)(H2,19,24)
InChIKeyYENQLTWGFHOVIH-UHFFFAOYSA-N
MW412.37 g/mol
LogP1.36
Rot. Bonds2

About [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate

[5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate (PubChem CID 174999983) has the molecular formula C13H16F4N6O3S and a molecular weight of 412.37 g/mol. Its IUPAC name is [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate.

Molecular Properties

Compound Name[5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate
PubChem CID174999983
Molecular FormulaC13H16F4N6O3S
Molecular Weight412.37 g/mol
Exact Mass412.09
IUPAC Name[5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate
SMILESCN=S1(=O)CC(C)(c2nc(N)ccc2F)N=C(OC(N)=O)N1CC(F)(F)F
InChIInChI=1S/C13H16F4N6O3S/c1-12(9-7(14)3-4-8(18)21-9)6-27(25,20-2)23(5-13(15,16)17)11(22-12)26-10(19)24/h3-4H,5-6H2,1-2H3,(H2,18,21)(H2,19,24)
InChIKeyYENQLTWGFHOVIH-UHFFFAOYSA-N
XLogP1.36
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate?
The IUPAC name of [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate (CID 174999983) is [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate.
What is the SMILES notation for [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate?
The canonical SMILES for [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate is CN=S1(=O)CC(C)(c2nc(N)ccc2F)N=C(OC(N)=O)N1CC(F)(F)F.
What is the InChIKey of [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate?
The InChIKey is YENQLTWGFHOVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N6O3S/c1-12(9-7(14)3-4-8(18)21-9)6-27(25,20-2)23(5-13(15,16)17)11(22-12)26-10(19)24/h3-4H,5-6H2,1-2H3,(H2,18,21)(H2,19,24).
What are the key properties of [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate?
[5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate has a molecular weight of 412.37 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-3-fluoro-2-pyridinyl)-5-methyl-1-methylimino-1-oxo-2-(2,2,2-trifluoroethyl)-6H-1,2,4-thiadiazin-3-yl] carbamate is sourced from PubChem (CID 174999983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).