ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate

C26H27F3N4O3S — CID 66609147

IUPACethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C26H27F3N4O3S/c1-2-36-23(34)16-33-13-11-18(12-14-33)24-30-15-22(37-24)17-7-9-19(10-8-17)31-25(35)32-21-6-4-3-5-20(21)26(27,28)29/h3-10,15,18H,2,11-14,16H2,1H3,(H2,31,32,35)
InChIKeyUEZQNVAHXMAONN-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.22
Rot. Bonds7

About ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate

ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate (PubChem CID 66609147) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
PubChem CID66609147
Molecular FormulaC26H27F3N4O3S
Molecular Weight532.59 g/mol
Exact Mass532.18
IUPAC Nameethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)s2)CC1
InChIInChI=1S/C26H27F3N4O3S/c1-2-36-23(34)16-33-13-11-18(12-14-33)24-30-15-22(37-24)17-7-9-19(10-8-17)31-25(35)32-21-6-4-3-5-20(21)26(27,28)29/h3-10,15,18H,2,11-14,16H2,1H3,(H2,31,32,35)
InChIKeyUEZQNVAHXMAONN-UHFFFAOYSA-N
XLogP6.22
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate with MolForge

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Related Compounds

(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]butanoic acid
CID 73352119
1-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]urea
CID 47051066
1-[2-(Morpholin-4-ylmethyl)phenyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 72021657
1-[4-[2-(1-Ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 25106845
n-{4-[2-(1-Ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl}-n'-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 25106933
1-(2,5-Difluorophenyl)-3-[4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)-1,3-thiazol-5-yl]-2-fluorophenyl]urea
CID 25106934
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-methoxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107298
Methyl 3-methyl-2-(5-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenyl)thiazole-2-carboxamido)butanoate
CID 52934364
Methyl 3,3-dimethyl-4-(5-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenyl)thiazol-2-yl)butanoate
CID 56928644
Methyl 2,2-dimethyl-4-(5-(4-(3-(3-(trifluoromethyl)phenyl)ureido)phenyl)thiazol-2-yl)butanoate
CID 56928846
Methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 56928956
Methyl 4-(5-(4-(3-(2,4-difluorophenyl)ureido)phenyl)thiazol-2-yl)-2,2-dimethylbutanoate
CID 56929048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate (CID 66609147) is ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)s2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
The InChIKey is UEZQNVAHXMAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-2-36-23(34)16-33-13-11-18(12-14-33)24-30-15-22(37-24)17-7-9-19(10-8-17)31-25(35)32-21-6-4-3-5-20(21)26(27,28)29/h3-10,15,18H,2,11-14,16H2,1H3,(H2,31,32,35).
What are the key properties of ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate has a molecular weight of 532.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 66609147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).