[(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone

C17H18N4O4S — CID 124796018

About [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone

[(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone (PubChem CID 124796018) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

• Compound Name: [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
• PubChem CID: 124796018
• Molecular Formula: C17H18N4O4S
• Molecular Weight: 374.42 g/mol
• Exact Mass: 374.10
• IUPAC Name: [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
• SMILES: O=C(c1ccncn1)N1CC2(C1)[C@H](COc1ccccn1)CCS2(=O)=O
• InChI: InChI=1S/C17H18N4O4S/c22-16(14-4-7-18-12-20-14)21-10-17(11-21)13(5-8-26(17,23)24)9-25-15-3-1-2-6-19-15/h1-4,6-7,12-13H,5,8-11H2/t13-/m0/s1
• InChIKey: WXMRSFXYNXVKCZ-ZDUSSCGKSA-N
• XLogP: 0.58
• TPSA: 102.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.42
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

The IUPAC name of [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone (CID 124796018) is [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone.

What is the SMILES notation for [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

The canonical SMILES for [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CC2(C1)[C@H](COc1ccccn1)CCS2(=O)=O.

What is the InChIKey of [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

The InChIKey is WXMRSFXYNXVKCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4O4S/c22-16(14-4-7-18-12-20-14)21-10-17(11-21)13(5-8-26(17,23)24)9-25-15-3-1-2-6-19-15/h1-4,6-7,12-13H,5,8-11H2/t13-/m0/s1.

What are the key properties of [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone?

[(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone has a molecular weight of 374.42 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 124796018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).