4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide

C25H21FN4O2S — CID 67265187

About 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide

4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 67265187) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide
• PubChem CID: 67265187
• Molecular Formula: C25H21FN4O2S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.14
• IUPAC Name: 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide
• SMILES: O=S1(=O)CCN(c2ncccc2CC(c2cccnc2)c2cccnc2F)c2ccccc21
• InChI: InChI=1S/C25H21FN4O2S/c26-24-20(8-5-12-28-24)21(19-7-3-11-27-17-19)16-18-6-4-13-29-25(18)30-14-15-33(31,32)23-10-2-1-9-22(23)30/h1-13,17,21H,14-16H2
• InChIKey: AYTGRLZHDWFDAG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 76.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide?

The IUPAC name of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide (CID 67265187) is 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide.

What is the SMILES notation for 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide?

The canonical SMILES for 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide is O=S1(=O)CCN(c2ncccc2CC(c2cccnc2)c2cccnc2F)c2ccccc21.

What is the InChIKey of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide?

The InChIKey is AYTGRLZHDWFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c26-24-20(8-5-12-28-24)21(19-7-3-11-27-17-19)16-18-6-4-13-29-25(18)30-14-15-33(31,32)23-10-2-1-9-22(23)30/h1-13,17,21H,14-16H2.

What are the key properties of 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide?

4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 460.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(2-fluoro-3-pyridinyl)-2-pyridin-3-ylethyl]-2-pyridinyl]-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 67265187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).