(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine

C23H25F2N5O3S — CID 135125444

IUPAC(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine
SMILESCC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)C3(C)C)c2)cn1
InChIInChI=1S/C23H25F2N5O3S/c1-6-7-10-33-20-14-27-19(13-28-20)18(25)12-15-8-9-17(24)16(11-15)23(4)22(2,3)34(31,32)30(5)21(26)29-23/h8-9,11-14H,10H2,1-5H3,(H2,26,29)/b18-12-/t23-/m1/s1
InChIKeyGITRIHOLBUKCBI-KELOHDTKSA-N
MW489.55 g/mol
LogP3.07
Rot. Bonds5

About (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine

(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine (PubChem CID 135125444) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine
PubChem CID135125444
Molecular FormulaC23H25F2N5O3S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine
SMILESCC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)C3(C)C)c2)cn1
InChIInChI=1S/C23H25F2N5O3S/c1-6-7-10-33-20-14-27-19(13-28-20)18(25)12-15-8-9-17(24)16(11-15)23(4)22(2,3)34(31,32)30(5)21(26)29-23/h8-9,11-14H,10H2,1-5H3,(H2,26,29)/b18-12-/t23-/m1/s1
InChIKeyGITRIHOLBUKCBI-KELOHDTKSA-N
XLogP3.07
TPSA110.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine with MolForge

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Related Compounds

(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126298
4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
CID 135125373
(8R)-8-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 135125041
1-[(1S,5S,6S)-3-amino-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]ethanone
CID 135285425
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-hex-4-yn-3-yloxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125008
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126339
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methoxypyrazin-2-yl)ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135126301
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125803
(1S,5R,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1,5,7-trimethyl-2-thia-4,7-diazabicyclo[4.2.0]oct-3-en-8-one
CID 126557668
(1R,4R,5S)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 135125154
(5R)-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126437
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine (CID 135125444) is (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine is CC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)C3(C)C)c2)cn1.
What is the InChIKey of (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine?
The InChIKey is GITRIHOLBUKCBI-KELOHDTKSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-6-7-10-33-20-14-27-19(13-28-20)18(25)12-15-8-9-17(24)16(11-15)23(4)22(2,3)34(31,32)30(5)21(26)29-23/h8-9,11-14H,10H2,1-5H3,(H2,26,29)/b18-12-/t23-/m1/s1.
What are the key properties of (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine has a molecular weight of 489.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135125444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).