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

C16H14ClFN6O3S2 — CID 123795261

IUPAC5-[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
SMILESCN1C(N)=NC(C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2Cl)CS1(=O)=O
InChIInChI=1S/C16H14ClFN6O3S2/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)
InChIKeyIUACEMFFTQYZCX-UHFFFAOYSA-N
MW456.91 g/mol
LogP2.46
Rot. Bonds3

About 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

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 (PubChem CID 123795261) has the molecular formula C16H14ClFN6O3S2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID123795261
Molecular FormulaC16H14ClFN6O3S2
Molecular Weight456.91 g/mol
Exact Mass456.02
IUPAC Name5-[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
SMILESCN1C(N)=NC(C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2Cl)CS1(=O)=O
InChIInChI=1S/C16H14ClFN6O3S2/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)
InChIKeyIUACEMFFTQYZCX-UHFFFAOYSA-N
XLogP2.46
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(N)=NC(C)(c2sc(-c3cc(-c4nnco4)ncc3F)cc2Cl)CS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is IUACEMFFTQYZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O3S2/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).
What are the key properties of 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?
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 has a molecular weight of 456.91 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123795261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).