2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid

C26H30F3N3O4S — CID 66657885

IUPAC2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid
SMILESCCCCC1CN(Cc2cc(C)cc(OCC(=O)O)c2)CCN1c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C26H30F3N3O4S/c1-3-4-5-19-15-31(14-18-10-17(2)11-21(12-18)35-16-24(33)34)8-9-32(19)25-30-22-7-6-20(13-23(22)37-25)36-26(27,28)29/h6-7,10-13,19H,3-5,8-9,14-16H2,1-2H3,(H,33,34)
InChIKeyWQRSRYRWRCVPKQ-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.85
Rot. Bonds10

About 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid

2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid (PubChem CID 66657885) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid
PubChem CID66657885
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Name2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid
SMILESCCCCC1CN(Cc2cc(C)cc(OCC(=O)O)c2)CCN1c1nc2ccc(OC(F)(F)F)cc2s1
InChIInChI=1S/C26H30F3N3O4S/c1-3-4-5-19-15-31(14-18-10-17(2)11-21(12-18)35-16-24(33)34)8-9-32(19)25-30-22-7-6-20(13-23(22)37-25)36-26(27,28)29/h6-7,10-13,19H,3-5,8-9,14-16H2,1-2H3,(H,33,34)
InChIKeyWQRSRYRWRCVPKQ-UHFFFAOYSA-N
XLogP5.85
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid (CID 66657885) is 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid is CCCCC1CN(Cc2cc(C)cc(OCC(=O)O)c2)CCN1c1nc2ccc(OC(F)(F)F)cc2s1.
What is the InChIKey of 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid?
The InChIKey is WQRSRYRWRCVPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-3-4-5-19-15-31(14-18-10-17(2)11-21(12-18)35-16-24(33)34)8-9-32(19)25-30-22-7-6-20(13-23(22)37-25)36-26(27,28)29/h6-7,10-13,19H,3-5,8-9,14-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid?
2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid has a molecular weight of 537.60 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-butyl-4-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]piperazin-1-yl]methyl]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 66657885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).