N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C15H22F3N3O5S2 — CID 155862788

About N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155862788) has the molecular formula C15H22F3N3O5S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155862788
• Molecular Formula: C15H22F3N3O5S2
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.10
• IUPAC Name: N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)NCCC1CCOC12CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-4-2-11-3-6-19-13(11)9-16(10-13)8-12-14-5-7-20-12;3-2(4,5)1(6)7/h5,7,11,15H,2-4,6,8-10H2,1H3;(H,6,7)
• InChIKey: LVOCZDQAQYYTNL-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155862788) is N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NCCC1CCOC12CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is LVOCZDQAQYYTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2.C2HF3O2/c1-21(17,18)15-4-2-11-3-6-19-13(11)9-16(10-13)8-12-14-5-7-20-12;3-2(4,5)1(6)7/h5,7,11,15H,2-4,6,8-10H2,1H3;(H,6,7).

What are the key properties of N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).