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

C19H24F3N3O4S — CID 155845169

IUPAC3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(Cc4ccsc4)C3)C2)cn1
InChIInChI=1S/C17H23N3O2S.C2HF3O2/c1-6-23-11-15(1)8-19-4-5-21-13-17(12-19)7-16(10-22-17)9-20-3-2-18-14-20;3-2(4,5)1(6)7/h1-3,6,11,14,16H,4-5,7-10,12-13H2;(H,6,7)
InChIKeyYYOPLUVZRNIHCL-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.89
Rot. Bonds4

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

3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155845169) has the molecular formula C19H24F3N3O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155845169
Molecular FormulaC19H24F3N3O4S
Molecular Weight447.48 g/mol
Exact Mass447.14
IUPAC Name3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(Cc4ccsc4)C3)C2)cn1
InChIInChI=1S/C17H23N3O2S.C2HF3O2/c1-6-23-11-15(1)8-19-4-5-21-13-17(12-19)7-16(10-22-17)9-20-3-2-18-14-20;3-2(4,5)1(6)7/h1-3,6,11,14,16H,4-5,7-10,12-13H2;(H,6,7)
InChIKeyYYOPLUVZRNIHCL-UHFFFAOYSA-N
XLogP2.89
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155845169) is 3-(imidazol-1-ylmethyl)-7-(thiophen-3-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-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-(thiophen-3-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(Cc4ccsc4)C3)C2)cn1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is YYOPLUVZRNIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.C2HF3O2/c1-6-23-11-15(1)8-19-4-5-21-13-17(12-19)7-16(10-22-17)9-20-3-2-18-14-20;3-2(4,5)1(6)7/h1-3,6,11,14,16H,4-5,7-10,12-13H2;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 447.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).