3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C18H23F3N4O4S — CID 155841457

IUPAC3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C16H22N4O2S.C2HF3O2/c1-3-20(13-17-1)8-14-7-16(22-10-14)11-19(4-5-21-12-16)9-15-18-2-6-23-15;3-2(4,5)1(6)7/h1-3,6,13-14H,4-5,7-12H2;(H,6,7)
InChIKeyOJGNUBMRJFCWEI-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.28
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155841457) has the molecular formula C18H23F3N4O4S and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155841457
Molecular FormulaC18H23F3N4O4S
Molecular Weight448.47 g/mol
Exact Mass448.14
IUPAC Name3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C16H22N4O2S.C2HF3O2/c1-3-20(13-17-1)8-14-7-16(22-10-14)11-19(4-5-21-12-16)9-15-18-2-6-23-15;3-2(4,5)1(6)7/h1-3,6,13-14H,4-5,7-12H2;(H,6,7)
InChIKeyOJGNUBMRJFCWEI-UHFFFAOYSA-N
XLogP2.28
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;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 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155841457) is 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(Cc4nccs4)C3)C2)cn1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is OJGNUBMRJFCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.C2HF3O2/c1-3-20(13-17-1)8-14-7-16(22-10-14)11-19(4-5-21-12-16)9-15-18-2-6-23-15;3-2(4,5)1(6)7/h1-3,6,13-14H,4-5,7-12H2;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 448.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).