(8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C18H21N3O3S — CID 124779549

About (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124779549) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

• Compound Name: (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
• PubChem CID: 124779549
• Molecular Formula: C18H21N3O3S
• Molecular Weight: 359.45 g/mol
• Exact Mass: 359.13
• IUPAC Name: (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
• SMILES: O=S1(=O)CC[C@@H](COc2ccccn2)C12CN(Cc1ccccn1)C2
• InChI: InChI=1S/C18H21N3O3S/c22-25(23)10-7-15(12-24-17-6-2-4-9-20-17)18(25)13-21(14-18)11-16-5-1-3-8-19-16/h1-6,8-9,15H,7,10-14H2/t15-/m0/s1
• InChIKey: NPCCTHZPWOMDJG-HNNXBMFYSA-N
• XLogP: 1.54
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.45
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The IUPAC name of (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124779549) is (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

What is the SMILES notation for (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The canonical SMILES for (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is O=S1(=O)CC[C@@H](COc2ccccn2)C12CN(Cc1ccccn1)C2.

What is the InChIKey of (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

The InChIKey is NPCCTHZPWOMDJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-25(23)10-7-15(12-24-17-6-2-4-9-20-17)18(25)13-21(14-18)11-16-5-1-3-8-19-16/h1-6,8-9,15H,7,10-14H2/t15-/m0/s1.

What are the key properties of (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?

(8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 359.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124779549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).