2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid

C26H26FN3O3S — CID 123722814

About 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid

2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid (PubChem CID 123722814) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid.

Molecular Properties

• Compound Name: 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid
• PubChem CID: 123722814
• Molecular Formula: C26H26FN3O3S
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid
• SMILES: CC[C@@]1(c2cc(CC(=O)c3ncccc3-c3ccccc3)ccc2F)CCSC(N)=N1.O=CO
• InChI: InChI=1S/C25H24FN3OS.CH2O2/c1-2-25(12-14-31-24(27)29-25)20-15-17(10-11-21(20)26)16-22(30)23-19(9-6-13-28-23)18-7-4-3-5-8-18;2-1-3/h3-11,13,15H,2,12,14,16H2,1H3,(H2,27,29);1H,(H,2,3)/t25-;/m0./s1
• InChIKey: LKHZXMXKTFZSMD-UQIIZPHYSA-N
• XLogP: 5.07
• TPSA: 105.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid?

The IUPAC name of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid (CID 123722814) is 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid.

What is the SMILES notation for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid?

The canonical SMILES for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid is CC[C@@]1(c2cc(CC(=O)c3ncccc3-c3ccccc3)ccc2F)CCSC(N)=N1.O=CO.

What is the InChIKey of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid?

The InChIKey is LKHZXMXKTFZSMD-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H24FN3OS.CH2O2/c1-2-25(12-14-31-24(27)29-25)20-15-17(10-11-21(20)26)16-22(30)23-19(9-6-13-28-23)18-7-4-3-5-8-18;2-1-3/h3-11,13,15H,2,12,14,16H2,1H3,(H2,27,29);1H,(H,2,3)/t25-;/m0./s1.

What are the key properties of 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid?

2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid has a molecular weight of 479.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S)-2-amino-4-ethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(3-phenyl-2-pyridinyl)ethanone;formic acid is sourced from PubChem (CID 123722814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).