4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

C20H18F2N4OS — CID 166991047

IUPAC4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESC#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c(C3CCSC(N)=N3)c2)cn1
InChIInChI=1S/C20H18F2N4OS/c1-3-12(2)27-19-11-24-18(10-25-19)16(22)9-13-4-5-15(21)14(8-13)17-6-7-28-20(23)26-17/h1,4-5,8-12,17H,6-7H2,2H3,(H2,23,26)/b16-9-
InChIKeyXTGWIQNAQQBUDJ-SXGWCWSVSA-N
MW400.45 g/mol
LogP3.98
Rot. Bonds5

About 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine (PubChem CID 166991047) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
PubChem CID166991047
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
SMILESC#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c(C3CCSC(N)=N3)c2)cn1
InChIInChI=1S/C20H18F2N4OS/c1-3-12(2)27-19-11-24-18(10-25-19)16(22)9-13-4-5-15(21)14(8-13)17-6-7-28-20(23)26-17/h1,4-5,8-12,17H,6-7H2,2H3,(H2,23,26)/b16-9-
InChIKeyXTGWIQNAQQBUDJ-SXGWCWSVSA-N
XLogP3.98
TPSA73.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?
The IUPAC name of 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine (CID 166991047) is 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine.
What is the SMILES notation for 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?
The canonical SMILES for 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine is C#CC(C)Oc1cnc(/C(F)=C/c2ccc(F)c(C3CCSC(N)=N3)c2)cn1.
What is the InChIKey of 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?
The InChIKey is XTGWIQNAQQBUDJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-3-12(2)27-19-11-24-18(10-25-19)16(22)9-13-4-5-15(21)14(8-13)17-6-7-28-20(23)26-17/h1,4-5,8-12,17H,6-7H2,2H3,(H2,23,26)/b16-9-.
What are the key properties of 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine?
4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine has a molecular weight of 400.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine is sourced from PubChem (CID 166991047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).