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

C19H24F3N3O4S — CID 155832613

IUPAC3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CC(Cn4ccnc4)CO3)C2)c1
InChIInChI=1S/C17H23N3O2S.C2HF3O2/c1-2-16(23-7-1)10-19-5-6-21-13-17(12-19)8-15(11-22-17)9-20-4-3-18-14-20;3-2(4,5)1(6)7/h1-4,7,14-15H,5-6,8-13H2;(H,6,7)
InChIKeySOFQACJVCGCCNC-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.89
Rot. Bonds4

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

3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155832613) has the molecular formula C19H24F3N3O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155832613
Molecular FormulaC19H24F3N3O4S
Molecular Weight447.48 g/mol
Exact Mass447.14
IUPAC Name3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CC(Cn4ccnc4)CO3)C2)c1
InChIInChI=1S/C17H23N3O2S.C2HF3O2/c1-2-16(23-7-1)10-19-5-6-21-13-17(12-19)8-15(11-22-17)9-20-4-3-18-14-20;3-2(4,5)1(6)7/h1-4,7,14-15H,5-6,8-13H2;(H,6,7)
InChIKeySOFQACJVCGCCNC-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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Related Compounds

10-[(1-Methylimidazol-2-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155826772
3-Imidazol-1-yl-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155829565
3-Imidazol-1-yl-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155829825
2-[(1-Methylimidazol-2-yl)methyl]-10-[(5-methylthiophen-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833340
6-(Cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836264
1-methyl-N-[2-[2-(thiophen-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155836806
6-(Methoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155841251
N-[[7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 155841832
3-(Imidazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155845169
3-(Imidazol-1-ylmethyl)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155845745
4-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155853184
3-Imidazol-1-yl-7-[(5-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155855204

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155832613) is 3-(imidazol-1-ylmethyl)-7-(thiophen-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-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CC(Cn4ccnc4)CO3)C2)c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is SOFQACJVCGCCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.C2HF3O2/c1-2-16(23-7-1)10-19-5-6-21-13-17(12-19)8-15(11-22-17)9-20-4-3-18-14-20;3-2(4,5)1(6)7/h1-4,7,14-15H,5-6,8-13H2;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-7-(thiophen-2-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-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).