N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C16H24F3N3O5S2 — CID 155825749

IUPACN-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCC1CCC2(CN(Cc3nccs3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-2-22(18,19)16-7-12-3-4-14(20-9-12)10-17(11-14)8-13-15-5-6-21-13;3-2(4,5)1(6)7/h5-6,12,16H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyADZBGGJTXOJXFX-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.70
Rot. Bonds6

About N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155825749) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155825749
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC NameN-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCC1CCC2(CN(Cc3nccs3)C2)OC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-2-22(18,19)16-7-12-3-4-14(20-9-12)10-17(11-14)8-13-15-5-6-21-13;3-2(4,5)1(6)7/h5-6,12,16H,2-4,7-11H2,1H3;(H,6,7)
InChIKeyADZBGGJTXOJXFX-UHFFFAOYSA-N
XLogP1.70
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155825749) is N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NCC1CCC2(CN(Cc3nccs3)C2)OC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ADZBGGJTXOJXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-2-22(18,19)16-7-12-3-4-14(20-9-12)10-17(11-14)8-13-15-5-6-21-13;3-2(4,5)1(6)7/h5-6,12,16H,2-4,7-11H2,1H3;(H,6,7).
What are the key properties of N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).