(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid

C22H17F5N4O4S — CID 118496931

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cn2ccsc2n1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C20H16F2N4O2S.C2HF3O2/c21-20(22)7-8-25(18(27)15-11-26-9-10-29-19(26)24-15)12-16(20)28-17-6-5-13-3-1-2-4-14(13)23-17;3-2(4,5)1(6)7/h1-6,9-11,16H,7-8,12H2;(H,6,7)
InChIKeyBAJBZOUONXEPFJ-UHFFFAOYSA-N
MW528.46 g/mol
LogP4.51
Rot. Bonds3

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118496931) has the molecular formula C22H17F5N4O4S and a molecular weight of 528.46 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118496931
Molecular FormulaC22H17F5N4O4S
Molecular Weight528.46 g/mol
Exact Mass528.09
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cn2ccsc2n1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C20H16F2N4O2S.C2HF3O2/c21-20(22)7-8-25(18(27)15-11-26-9-10-29-19(26)24-15)12-16(20)28-17-6-5-13-3-1-2-4-14(13)23-17;3-2(4,5)1(6)7/h1-6,9-11,16H,7-8,12H2;(H,6,7)
InChIKeyBAJBZOUONXEPFJ-UHFFFAOYSA-N
XLogP4.51
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118496768
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-b]pyridazin-2-ylmethanone
CID 90286456
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496909
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496920
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496771
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 118496907
(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
CID 144671449
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 144671458
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2,6-dimethoxyphenyl)methanone
CID 90284734
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496804
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-indol-3-yl)methanone
CID 123303137

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid (CID 118496931) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cn2ccsc2n1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BAJBZOUONXEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S.C2HF3O2/c21-20(22)7-8-25(18(27)15-11-26-9-10-29-19(26)24-15)12-16(20)28-17-6-5-13-3-1-2-4-14(13)23-17;3-2(4,5)1(6)7/h1-6,9-11,16H,7-8,12H2;(H,6,7).
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 528.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).