2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C18H29F3N2O5S — CID 155843518

About 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843518) has the molecular formula C18H29F3N2O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155843518
• Molecular Formula: C18H29F3N2O5S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.17
• IUPAC Name: 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CC(=O)N1CC2(CC(OCC3CCOCC3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H28N2O3S.C2HF3O2/c1-17(2)8-15(19)18-11-16(12-18)7-14(10-22-16)21-9-13-3-5-20-6-4-13;3-2(4,5)1(6)7/h13-14H,3-12H2,1-2H3;(H,6,7)
• InChIKey: CCLRWNNNBQVXNW-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155843518) is 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CC2(CC(OCC3CCOCC3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is CCLRWNNNBQVXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S.C2HF3O2/c1-17(2)8-15(19)18-11-16(12-18)7-14(10-22-16)21-9-13-3-5-20-6-4-13;3-2(4,5)1(6)7/h13-14H,3-12H2,1-2H3;(H,6,7).

What are the key properties of 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).