N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O6S — CID 155851910

About N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155851910) has the molecular formula C18H24F3N3O6S and a molecular weight of 467.47 g/mol. Its IUPAC name is N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155851910
• Molecular Formula: C18H24F3N3O6S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.13
• IUPAC Name: N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)N1CC2(C1)C(COCc1ccccn1)CCS2(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O4S.C2HF3O2/c1-18(2)15(20)19-11-16(12-19)13(6-8-24(16,21)22)9-23-10-14-5-3-4-7-17-14;3-2(4,5)1(6)7/h3-5,7,13H,6,8-12H2,1-2H3;(H,6,7)
• InChIKey: XGZTVTHSHORTTR-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155851910) is N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CC2(C1)C(COCc1ccccn1)CCS2(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XGZTVTHSHORTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.C2HF3O2/c1-18(2)15(20)19-11-16(12-19)13(6-8-24(16,21)22)9-23-10-14-5-3-4-7-17-14;3-2(4,5)1(6)7/h3-5,7,13H,6,8-12H2,1-2H3;(H,6,7).

What are the key properties of N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid?

N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.47 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-5,5-dioxo-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).