3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C19H19FN4O3S2 — CID 123999358

IUPAC3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2sc(-c3cccc(-c4ncon4)c3)cc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C19H19FN4O3S2/c1-18(2)17(21)23-19(3,9-29(18,25)26)15-13(20)8-14(28-15)11-5-4-6-12(7-11)16-22-10-27-24-16/h4-8,10H,9H2,1-3H3,(H2,21,23)
InChIKeyWRHDLTRRSBQGAL-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.38
Rot. Bonds3

About 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 123999358) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID123999358
Molecular FormulaC19H19FN4O3S2
Molecular Weight434.52 g/mol
Exact Mass434.09
IUPAC Name3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(c2sc(-c3cccc(-c4ncon4)c3)cc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C19H19FN4O3S2/c1-18(2)17(21)23-19(3,9-29(18,25)26)15-13(20)8-14(28-15)11-5-4-6-12(7-11)16-22-10-27-24-16/h4-8,10H,9H2,1-3H3,(H2,21,23)
InChIKeyWRHDLTRRSBQGAL-UHFFFAOYSA-N
XLogP3.38
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

(5S)-5-[3-chloro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222863
(5S)-5-[3-chloro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222955
(5S)-5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222956
(5S)-5-[3-fluoro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222864
(5S)-5-[5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222954
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095172
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095240
3-[3-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118576467
5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123427460
5-[5-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123942326
5-[3-fluoro-5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123996220
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
CID 126634083

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 123999358) is 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(c2sc(-c3cccc(-c4ncon4)c3)cc2F)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is WRHDLTRRSBQGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c1-18(2)17(21)23-19(3,9-29(18,25)26)15-13(20)8-14(28-15)11-5-4-6-12(7-11)16-22-10-27-24-16/h4-8,10H,9H2,1-3H3,(H2,21,23).
What are the key properties of 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 434.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123999358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).