(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

C16H15FN6O3S2 — CID 74222418

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4nnco4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C16H15FN6O3S2/c1-16(7-28(24,25)23(2)15(18)21-16)13-11(17)4-12(27-13)9-3-10(6-19-5-9)14-22-20-8-26-14/h3-6,8H,7H2,1-2H3,(H2,18,21)/t16-/m0/s1
InChIKeyPAXNTSLCJPOLCT-INIZCTEOSA-N
MW422.47 g/mol
LogP1.80
Rot. Bonds3

About (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

(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 (PubChem CID 74222418) has the molecular formula C16H15FN6O3S2 and a molecular weight of 422.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID74222418
Molecular FormulaC16H15FN6O3S2
Molecular Weight422.47 g/mol
Exact Mass422.06
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4nnco4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C16H15FN6O3S2/c1-16(7-28(24,25)23(2)15(18)21-16)13-11(17)4-12(27-13)9-3-10(6-19-5-9)14-22-20-8-26-14/h3-6,8H,7H2,1-2H3,(H2,18,21)/t16-/m0/s1
InChIKeyPAXNTSLCJPOLCT-INIZCTEOSA-N
XLogP1.80
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(5S)-5-[3-fluoro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424750
(5S)-5-[3-chloro-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776164
(5S)-5-[3-fluoro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222597
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-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)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424751
(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
(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-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 118424763
(5R)-5-[2-fluoro-5-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776740

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4nnco4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is PAXNTSLCJPOLCT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15FN6O3S2/c1-16(7-28(24,25)23(2)15(18)21-16)13-11(17)4-12(27-13)9-3-10(6-19-5-9)14-22-20-8-26-14/h3-6,8H,7H2,1-2H3,(H2,18,21)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.47 g/mol, XLogP of 1.80, 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-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).