1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

C24H26F3N5O3S2 — CID 155831463

IUPAC1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)Nc2ccccc2N(Cc2csc(C)n2)C3=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5OS2.C2HF3O2/c1-15-23-17(13-29-15)11-26-9-7-22(8-10-26)21(28)27(12-18-14-30-16(2)24-18)20-6-4-3-5-19(20)25-22;3-2(4,5)1(6)7/h3-6,13-14,25H,7-12H2,1-2H3;(H,6,7)
InChIKeyLBHNIYPDOASQTJ-UHFFFAOYSA-N
MW553.63 g/mol
LogP4.84
Rot. Bonds4

About 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155831463) has the molecular formula C24H26F3N5O3S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID155831463
Molecular FormulaC24H26F3N5O3S2
Molecular Weight553.63 g/mol
Exact Mass553.14
IUPAC Name1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)Nc2ccccc2N(Cc2csc(C)n2)C3=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5OS2.C2HF3O2/c1-15-23-17(13-29-15)11-26-9-7-22(8-10-26)21(28)27(12-18-14-30-16(2)24-18)20-6-4-3-5-19(20)25-22;3-2(4,5)1(6)7/h3-6,13-14,25H,7-12H2,1-2H3;(H,6,7)
InChIKeyLBHNIYPDOASQTJ-UHFFFAOYSA-N
XLogP4.84
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155868517
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
1-(pyridin-3-ylmethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171689926
(4S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97469660
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate
CID 75421629
2-[1'-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155838931
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446

Frequently Asked Questions

What is the IUPAC name of 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (CID 155831463) is 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)Nc2ccccc2N(Cc2csc(C)n2)C3=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LBHNIYPDOASQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS2.C2HF3O2/c1-15-23-17(13-29-15)11-26-9-7-22(8-10-26)21(28)27(12-18-14-30-16(2)24-18)20-6-4-3-5-19(20)25-22;3-2(4,5)1(6)7/h3-6,13-14,25H,7-12H2,1-2H3;(H,6,7).
What are the key properties of 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).