ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate

C33H34F3N3O5S2 — CID 21109500

IUPACethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(=O)c3ccco3)CC2)cc1C
InChIInChI=1S/C33H34F3N3O5S2/c1-4-42-32(41)22(3)44-27-12-11-25(18-21(27)2)45-20-29-26(37-30(46-29)23-7-9-24(10-8-23)33(34,35)36)19-38-13-15-39(16-14-38)31(40)28-6-5-17-43-28/h5-12,17-18,22H,4,13-16,19-20H2,1-3H3
InChIKeyQKUINOWBVPKKEB-UHFFFAOYSA-N
MW673.78 g/mol
LogP7.31
Rot. Bonds11

About ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate

ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate (PubChem CID 21109500) has the molecular formula C33H34F3N3O5S2 and a molecular weight of 673.78 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
PubChem CID21109500
Molecular FormulaC33H34F3N3O5S2
Molecular Weight673.78 g/mol
Exact Mass673.19
IUPAC Nameethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(=O)c3ccco3)CC2)cc1C
InChIInChI=1S/C33H34F3N3O5S2/c1-4-42-32(41)22(3)44-27-12-11-25(18-21(27)2)45-20-29-26(37-30(46-29)23-7-9-24(10-8-23)33(34,35)36)19-38-13-15-39(16-14-38)31(40)28-6-5-17-43-28/h5-12,17-18,22H,4,13-16,19-20H2,1-3H3
InChIKeyQKUINOWBVPKKEB-UHFFFAOYSA-N
XLogP7.31
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-methyl-4-[[4-[(4-pentanoylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109481
ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 21109497
2-[2-methyl-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109278
ethyl 2-[2-methyl-4-[[4-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109496
2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109199
2-[2-methyl-4-[[4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109207
ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 21109492
2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109259
2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109277
ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate
CID 21109558
ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 162535274
2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate (CID 21109500) is ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(C(=O)c3ccco3)CC2)cc1C.
What is the InChIKey of ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The InChIKey is QKUINOWBVPKKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O5S2/c1-4-42-32(41)22(3)44-27-12-11-25(18-21(27)2)45-20-29-26(37-30(46-29)23-7-9-24(10-8-23)33(34,35)36)19-38-13-15-39(16-14-38)31(40)28-6-5-17-43-28/h5-12,17-18,22H,4,13-16,19-20H2,1-3H3.
What are the key properties of ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate has a molecular weight of 673.78 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate is sourced from PubChem (CID 21109500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).