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

C23H20FN5O3S2 — CID 89095120

IUPAC(3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C23H20FN5O3S2/c1-22(12-34(30,31)23(2,21(25)28-22)18-8-3-4-9-26-18)19-16(24)11-17(33-19)14-6-5-7-15(10-14)20-29-27-13-32-20/h3-11,13H,12H2,1-2H3,(H2,25,28)/t22-,23-/m0/s1
InChIKeyWAXVMHHDZIPPRK-GOTSBHOMSA-N
MW497.58 g/mol
LogP3.92
Rot. Bonds4

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

(3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 89095120) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
PubChem CID89095120
Molecular FormulaC23H20FN5O3S2
Molecular Weight497.58 g/mol
Exact Mass497.10
IUPAC Name(3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C23H20FN5O3S2/c1-22(12-34(30,31)23(2,21(25)28-22)18-8-3-4-9-26-18)19-16(24)11-17(33-19)14-6-5-7-15(10-14)20-29-27-13-32-20/h3-11,13H,12H2,1-2H3,(H2,25,28)/t22-,23-/m0/s1
InChIKeyWAXVMHHDZIPPRK-GOTSBHOMSA-N
XLogP3.92
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(5S)-5-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222418
(5S)-2,5-dimethyl-5-[5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222681
(5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222959
US9499502, 27bz-b
CID 89095138
US9499502, 27bz-a
CID 89095389
(3S)-3-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137886
US9499502, 27bp-b
CID 90137902
(5S)-5-[3-chloro-5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406554
(5S)-5-[3-chloro-5-[5-fluoro-2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424760
(5S)-5-[3-fluoro-5-[5-fluoro-2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424762
US9868738, Example 42
CID 118974617
US9868738, Example 34
CID 118974292

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (CID 89095120) is (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2F)CS(=O)(=O)[C@@](C)(c2ccccn2)C(N)=N1.
What is the InChIKey of (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is WAXVMHHDZIPPRK-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-22(12-34(30,31)23(2,21(25)28-22)18-8-3-4-9-26-18)19-16(24)11-17(33-19)14-6-5-7-15(10-14)20-29-27-13-32-20/h3-11,13H,12H2,1-2H3,(H2,25,28)/t22-,23-/m0/s1.
What are the key properties of (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
(3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 497.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).