(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

C25H28F2N4O3S — CID 135125008

About (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

(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 (PubChem CID 135125008) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135125008
• Molecular Formula: C25H28F2N4O3S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: (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
• SMILES: CC#CC(CC)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1
• InChI: InChI=1S/C25H28F2N4O3S/c1-6-8-17(7-2)34-22-14-29-21(13-30-22)20(27)12-16-9-10-19(26)18(11-16)25(5)15-35(32,33)24(3,4)23(28)31-25/h9-14,17H,7,15H2,1-5H3,(H2,28,31)/b20-12-/t17?,25-/m0/s1
• InChIKey: MLEKTTLBVUPCRL-WMHGUCFVSA-N
• XLogP: 4.04
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC#CC(CC)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1.

What is the InChIKey of (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?

The InChIKey is MLEKTTLBVUPCRL-WMHGUCFVSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-6-8-17(7-2)34-22-14-29-21(13-30-22)20(27)12-16-9-10-19(26)18(11-16)25(5)15-35(32,33)24(3,4)23(28)31-25/h9-14,17H,7,15H2,1-5H3,(H2,28,31)/b20-12-/t17?,25-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 502.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135125008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).