(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine

C21H25F2N5O2S — CID 142379433

About (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine (PubChem CID 142379433) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 142379433
• Molecular Formula: C21H25F2N5O2S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.17
• IUPAC Name: (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine
• SMILES: COC[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CSN(C)C(N)=N3)c2)cn1
• InChI: InChI=1S/C21H25F2N5O2S/c1-13(11-29-4)30-19-10-25-18(9-26-19)17(23)8-14-5-6-16(22)15(7-14)21(2)12-31-28(3)20(24)27-21/h5-10,13H,11-12H2,1-4H3,(H2,24,27)/b17-8-/t13-,21-/m0/s1
• InChIKey: HZULQTZNQMZYKD-RKAXYUAFSA-N
• XLogP: 3.62
• TPSA: 85.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine (CID 142379433) is (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine is COC[C@H](C)Oc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CSN(C)C(N)=N3)c2)cn1.

What is the InChIKey of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is HZULQTZNQMZYKD-RKAXYUAFSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-13(11-29-4)30-19-10-25-18(9-26-19)17(23)8-14-5-6-16(22)15(7-14)21(2)12-31-28(3)20(24)27-21/h5-10,13H,11-12H2,1-4H3,(H2,24,27)/b17-8-/t13-,21-/m0/s1.

What are the key properties of (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine?

(5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 449.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-fluoro-5-[(Z)-2-fluoro-2-[5-[(2S)-1-methoxypropan-2-yl]oxypyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 142379433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).