morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C26H27F3N4O2S2 — CID 58002358

IUPACmorpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(CSc3ccncc3)cs2)C1
InChIInChI=1S/C26H27F3N4O2S2/c27-26(28,29)21-3-1-18(2-4-21)19-13-20(15-33(14-19)25(34)32-9-11-35-12-10-32)24-31-22(17-37-24)16-36-23-5-7-30-8-6-23/h1-8,17,19-20H,9-16H2
InChIKeyGIHQKLSFZTZOQG-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.87
Rot. Bonds5

About morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 58002358) has the molecular formula C26H27F3N4O2S2 and a molecular weight of 548.66 g/mol. Its IUPAC name is morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID58002358
Molecular FormulaC26H27F3N4O2S2
Molecular Weight548.66 g/mol
Exact Mass548.15
IUPAC Namemorpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(CSc3ccncc3)cs2)C1
InChIInChI=1S/C26H27F3N4O2S2/c27-26(28,29)21-3-1-18(2-4-21)19-13-20(15-33(14-19)25(34)32-9-11-35-12-10-32)24-31-22(17-37-24)16-36-23-5-7-30-8-6-23/h1-8,17,19-20H,9-16H2
InChIKeyGIHQKLSFZTZOQG-UHFFFAOYSA-N
XLogP5.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-(1H-imidazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002682
[(3S,5S)-3-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 42629045
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
morpholin-4-yl-[3-(propan-2-ylsulfanylmethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68792101
[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 66755803
[3-(3-amino-1H-pyrazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141402692
2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 68795070
ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate
CID 58002411
1-(6-fluoro-3-pyridinyl)-2-[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanone
CID 149260422
[3-[5-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002197
[3-[3-(4-methyl-3-pyridinyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241343

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 58002358) is morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(CSc3ccncc3)cs2)C1.
What is the InChIKey of morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is GIHQKLSFZTZOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S2/c27-26(28,29)21-3-1-18(2-4-21)19-13-20(15-33(14-19)25(34)32-9-11-35-12-10-32)24-31-22(17-37-24)16-36-23-5-7-30-8-6-23/h1-8,17,19-20H,9-16H2.
What are the key properties of morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 548.66 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-[4-(pyridin-4-ylsulfanylmethyl)-1,3-thiazol-2-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58002358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).