(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

C16H14F2N6O3S2 — CID 118424762

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2F)CS1(=O)=O
InChIInChI=1S/C16H14F2N6O3S2/c1-16(6-29(25,26)24(2)15(19)22-16)13-9(17)4-12(28-13)8-3-11(20-5-10(8)18)14-23-21-7-27-14/h3-5,7H,6H2,1-2H3,(H2,19,22)/t16-/m0/s1
InChIKeyXBQWDFCCZDPOMK-INIZCTEOSA-N
MW440.46 g/mol
LogP1.94
Rot. Bonds3

About (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

(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 (PubChem CID 118424762) has the molecular formula C16H14F2N6O3S2 and a molecular weight of 440.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118424762
Molecular FormulaC16H14F2N6O3S2
Molecular Weight440.46 g/mol
Exact Mass440.05
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2F)CS1(=O)=O
InChIInChI=1S/C16H14F2N6O3S2/c1-16(6-29(25,26)24(2)15(19)22-16)13-9(17)4-12(28-13)8-3-11(20-5-10(8)18)14-23-21-7-27-14/h3-5,7H,6H2,1-2H3,(H2,19,22)/t16-/m0/s1
InChIKeyXBQWDFCCZDPOMK-INIZCTEOSA-N
XLogP1.94
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[3-chloro-5-[5-[5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73775039
(5S)-5-[3-chloro-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776018
(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)-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, 27bp-a
CID 89095120
(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-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
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 123231063
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 123455401
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 123795261
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 123839343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2F)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is XBQWDFCCZDPOMK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14F2N6O3S2/c1-16(6-29(25,26)24(2)15(19)22-16)13-9(17)4-12(28-13)8-3-11(20-5-10(8)18)14-23-21-7-27-14/h3-5,7H,6H2,1-2H3,(H2,19,22)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118424762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).