2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C23H28F9N5O7S — CID 171685872

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5OS.3C2HF3O2/c1-20-6-3-18-15(20)10-21-5-2-17(12-21)13-22(7-8-23-14-17)11-16-19-4-9-24-16;3*3-2(4,5)1(6)7/h3-4,6,9H,2,5,7-8,10-14H2,1H3;3*(H,6,7)
InChIKeyLJRAEOQGWYFRIE-UHFFFAOYSA-N
MW689.55 g/mol
LogP3.50
Rot. Bonds4

About 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171685872) has the molecular formula C23H28F9N5O7S and a molecular weight of 689.55 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID171685872
Molecular FormulaC23H28F9N5O7S
Molecular Weight689.55 g/mol
Exact Mass689.16
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5OS.3C2HF3O2/c1-20-6-3-18-15(20)10-21-5-2-17(12-21)13-22(7-8-23-14-17)11-16-19-4-9-24-16;3*3-2(4,5)1(6)7/h3-4,6,9H,2,5,7-8,10-14H2,1H3;3*(H,6,7)
InChIKeyLJRAEOQGWYFRIE-UHFFFAOYSA-N
XLogP3.50
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.55
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-ethyl-N-[[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746151
9-[(1-Methylimidazol-2-yl)methyl]-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828317
2-[[6-(Methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124
2-[(1-Methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829502
2-[[6-(Ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155838247
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
2-[(1-Methylimidazol-2-yl)methyl]-10-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853044
N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155859928
N,N-dimethyl-2-[[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 171672498
(5R)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472097
(5S)-2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472098
2-[(1-Methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131643572

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 171685872) is 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(COCCN(Cc3nccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is LJRAEOQGWYFRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.3C2HF3O2/c1-20-6-3-18-15(20)10-21-5-2-17(12-21)13-22(7-8-23-14-17)11-16-19-4-9-24-16;3*3-2(4,5)1(6)7/h3-4,6,9H,2,5,7-8,10-14H2,1H3;3*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 689.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).