ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C25H22F3N5O4S — CID 3837125

IUPACethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)n2)on1
InChIInChI=1S/C25H22F3N5O4S/c1-2-36-24(35)18-12-20(37-31-18)19-14-38-22(30-19)15-8-10-32(11-9-15)23(34)17-13-29-33(21(17)25(26,27)28)16-6-4-3-5-7-16/h3-7,12-15H,2,8-11H2,1H3
InChIKeyOEFCGJGJJBUBLH-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.20
Rot. Bonds6

About ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 3837125) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID3837125
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC Nameethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)n2)on1
InChIInChI=1S/C25H22F3N5O4S/c1-2-36-24(35)18-12-20(37-31-18)19-14-38-22(30-19)15-8-10-32(11-9-15)23(34)17-13-29-33(21(17)25(26,27)28)16-6-4-3-5-7-16/h3-7,12-15H,2,8-11H2,1H3
InChIKeyOEFCGJGJJBUBLH-UHFFFAOYSA-N
XLogP5.20
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55465999
ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3752281
ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 4990091
ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3778100
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 4998131
ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3811890
ethyl 5-[2-[1-[4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 23961615
ethyl 1-[4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074519
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 97344994
N-ethyl-2-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-(1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3486744
[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3703071

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 3837125) is ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)CC3)n2)on1.
What is the InChIKey of ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is OEFCGJGJJBUBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c1-2-36-24(35)18-12-20(37-31-18)19-14-38-22(30-19)15-8-10-32(11-9-15)23(34)17-13-29-33(21(17)25(26,27)28)16-6-4-3-5-7-16/h3-7,12-15H,2,8-11H2,1H3.
What are the key properties of ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 545.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3837125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).