2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C19H21FN2O3S — CID 133136275

About 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 133136275) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

• Compound Name: 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
• PubChem CID: 133136275
• Molecular Formula: C19H21FN2O3S
• Molecular Weight: 376.45 g/mol
• Exact Mass: 376.13
• IUPAC Name: 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
• SMILES: O=S1(=O)CCC(COc2ncccc2F)C12CN(Cc1ccccc1)C2
• InChI: InChI=1S/C19H21FN2O3S/c20-17-7-4-9-21-18(17)25-12-16-8-10-26(23,24)19(16)13-22(14-19)11-15-5-2-1-3-6-15/h1-7,9,16H,8,10-14H2
• InChIKey: TUDBBMFPTHELMV-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The IUPAC name of 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 133136275) is 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

What is the SMILES notation for 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The canonical SMILES for 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is O=S1(=O)CCC(COc2ncccc2F)C12CN(Cc1ccccc1)C2.

What is the InChIKey of 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The InChIKey is TUDBBMFPTHELMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c20-17-7-4-9-21-18(17)25-12-16-8-10-26(23,24)19(16)13-22(14-19)11-15-5-2-1-3-6-15/h1-7,9,16H,8,10-14H2.

What are the key properties of 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 376.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 133136275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).