2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid

C26H28F3N3O3S2 — CID 21109199

IUPAC2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCNCC2)ccc1OC(C)C(=O)O
InChIInChI=1S/C26H28F3N3O3S2/c1-16-13-20(7-8-22(16)35-17(2)25(33)34)36-15-23-21(14-32-11-9-30-10-12-32)31-24(37-23)18-3-5-19(6-4-18)26(27,28)29/h3-8,13,17,30H,9-12,14-15H2,1-2H3,(H,33,34)
InChIKeyCQVFKICRGJBVPX-UHFFFAOYSA-N
MW551.66 g/mol
LogP5.69
Rot. Bonds9

About 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid

2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 21109199) has the molecular formula C26H28F3N3O3S2 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID21109199
Molecular FormulaC26H28F3N3O3S2
Molecular Weight551.66 g/mol
Exact Mass551.15
IUPAC Name2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCNCC2)ccc1OC(C)C(=O)O
InChIInChI=1S/C26H28F3N3O3S2/c1-16-13-20(7-8-22(16)35-17(2)25(33)34)36-15-23-21(14-32-11-9-30-10-12-32)31-24(37-23)18-3-5-19(6-4-18)26(27,28)29/h3-8,13,17,30H,9-12,14-15H2,1-2H3,(H,33,34)
InChIKeyCQVFKICRGJBVPX-UHFFFAOYSA-N
XLogP5.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 10303141
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
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-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109217
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
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
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
2-[4-[3-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]propanoic acid
CID 69077844

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (CID 21109199) is 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCNCC2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is CQVFKICRGJBVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3S2/c1-16-13-20(7-8-22(16)35-17(2)25(33)34)36-15-23-21(14-32-11-9-30-10-12-32)31-24(37-23)18-3-5-19(6-4-18)26(27,28)29/h3-8,13,17,30H,9-12,14-15H2,1-2H3,(H,33,34).
What are the key properties of 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 551.66 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(piperazin-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 21109199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).