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

C23H22FN5O3S2 — CID 89095112

IUPAC(3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccccn2)C(N)=N[C@](C)(C2SC(c3cccc(-c4nnco4)c3)=CC2F)CS1(=O)=O
InChIInChI=1S/C23H22FN5O3S2/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/h3-11,13,16,19H,12H2,1-2H3,(H2,25,28)/t16?,19?,22-,23+/m0/s1
InChIKeyDOYKTYQAGQZCRB-QXTGELNHSA-N
MW499.59 g/mol
LogP3.39
Rot. Bonds4

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

(3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 89095112) has the molecular formula C23H22FN5O3S2 and a molecular weight of 499.59 g/mol. Its IUPAC name is (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
PubChem CID89095112
Molecular FormulaC23H22FN5O3S2
Molecular Weight499.59 g/mol
Exact Mass499.11
IUPAC Name(3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccccn2)C(N)=N[C@](C)(C2SC(c3cccc(-c4nnco4)c3)=CC2F)CS1(=O)=O
InChIInChI=1S/C23H22FN5O3S2/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/h3-11,13,16,19H,12H2,1-2H3,(H2,25,28)/t16?,19?,22-,23+/m0/s1
InChIKeyDOYKTYQAGQZCRB-QXTGELNHSA-N
XLogP3.39
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (CID 89095112) is (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-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,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is C[C@@]1(c2ccccn2)C(N)=N[C@](C)(C2SC(c3cccc(-c4nnco4)c3)=CC2F)CS1(=O)=O.
What is the InChIKey of (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is DOYKTYQAGQZCRB-QXTGELNHSA-N. The full InChI is InChI=1S/C23H22FN5O3S2/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/h3-11,13,16,19H,12H2,1-2H3,(H2,25,28)/t16?,19?,22-,23+/m0/s1.
What are the key properties of (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
(3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 499.59 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).