[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone

C22H25FN4O2S — CID 92568881

IUPAC[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone
SMILESO=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1
InChIInChI=1S/C22H25FN4O2S/c23-16-6-3-7-17(13-16)24-22-25-19(21-27(22)10-12-30-21)15-5-4-9-26(14-15)20(28)18-8-1-2-11-29-18/h3,6-7,10,12-13,15,18H,1-2,4-5,8-9,11,14H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyXWTZTMQSXWHDHE-QAPCUYQASA-N
MW428.53 g/mol
LogP4.55
Rot. Bonds4

About [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone

[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone (PubChem CID 92568881) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone
PubChem CID92568881
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone
SMILESO=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1
InChIInChI=1S/C22H25FN4O2S/c23-16-6-3-7-17(13-16)24-22-25-19(21-27(22)10-12-30-21)15-5-4-9-26(14-15)20(28)18-8-1-2-11-29-18/h3,6-7,10,12-13,15,18H,1-2,4-5,8-9,11,14H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyXWTZTMQSXWHDHE-QAPCUYQASA-N
XLogP4.55
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclobutyl-[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]methanone
CID 92568879
(3-ethylimidazol-4-yl)-[3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]methanone
CID 110239535
1-[3-(5-anilinoimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 110239562
1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one
CID 92589209
[4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110240052
[(3R)-3-(5-anilinoimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
CID 92588088
1-[(3R)-3-(5-anilinoimidazo[5,1-b][1,3]thiazol-7-yl)piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)ethanone
CID 92581522
[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 110240224
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
[(3S)-3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 95094588
(1,5-dimethylpyrazol-4-yl)-[(3R)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]methanone
CID 92589232
[(3R)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92575112

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone?
The IUPAC name of [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone (CID 92568881) is [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone.
What is the SMILES notation for [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone?
The canonical SMILES for [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone is O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1.
What is the InChIKey of [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone?
The InChIKey is XWTZTMQSXWHDHE-QAPCUYQASA-N. The full InChI is InChI=1S/C22H25FN4O2S/c23-16-6-3-7-17(13-16)24-22-25-19(21-27(22)10-12-30-21)15-5-4-9-26(14-15)20(28)18-8-1-2-11-29-18/h3,6-7,10,12-13,15,18H,1-2,4-5,8-9,11,14H2,(H,24,25)/t15-,18+/m1/s1.
What are the key properties of [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone?
[(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone has a molecular weight of 428.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-(3-fluoroanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]-[(2S)-oxan-2-yl]methanone is sourced from PubChem (CID 92568881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).