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

C16H24F3N3O5S2 — CID 155839646

IUPACN-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCCC1CCOC12CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-2-22(18,19)16-5-3-12-4-7-20-14(12)10-17(11-14)9-13-15-6-8-21-13;3-2(4,5)1(6)7/h6,8,12,16H,2-5,7,9-11H2,1H3;(H,6,7)
InChIKeyWNNQWDIMZVCGTM-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.70
Rot. Bonds7

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

N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155839646) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155839646
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC NameN-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCCC1CCOC12CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-2-22(18,19)16-5-3-12-4-7-20-14(12)10-17(11-14)9-13-15-6-8-21-13;3-2(4,5)1(6)7/h6,8,12,16H,2-5,7,9-11H2,1H3;(H,6,7)
InChIKeyWNNQWDIMZVCGTM-UHFFFAOYSA-N
XLogP1.70
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155839646) is N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=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]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is WNNQWDIMZVCGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-2-22(18,19)16-5-3-12-4-7-20-14(12)10-17(11-14)9-13-15-6-8-21-13;3-2(4,5)1(6)7/h6,8,12,16H,2-5,7,9-11H2,1H3;(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]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.70, 7 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]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).