2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid

C13H18F3N3O2S — CID 122042384

IUPAC2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H18F3N3O2S/c1-2-19(7-11(20)21)9-3-8(4-9)17-5-10-6-18-12(22-10)13(14,15)16/h6,8-9,17H,2-5,7H2,1H3,(H,20,21)
InChIKeyXBOFYUIKQRUGNH-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.19
Rot. Bonds7

About 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122042384) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
PubChem CID122042384
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H18F3N3O2S/c1-2-19(7-11(20)21)9-3-8(4-9)17-5-10-6-18-12(22-10)13(14,15)16/h6,8-9,17H,2-5,7H2,1H3,(H,20,21)
InChIKeyXBOFYUIKQRUGNH-UHFFFAOYSA-N
XLogP2.19
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]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

Related Compounds

methyl (2S)-2-[cyclobutyl(1,3-thiazol-5-ylmethyl)amino]propanoate
CID 99834109
2-[(2-Methyl-1,3-thiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257702
2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265666
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 79789661
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 79800825
2-[1,3-Thiazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 112641443
3,3,3-Trifluoro-2-methyl-2-(1,3-thiazol-5-ylmethylamino)propanoic acid
CID 112641452
2-[1,3-Thiazol-5-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 113512626
2-[1-(1,3-Thiazol-5-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 116202810
2-[Cyclopropylmethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041570
2-[Cyclopropylmethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041577
2-[Ethyl-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042377

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid (CID 122042384) is 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NCc2cnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is XBOFYUIKQRUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-2-19(7-11(20)21)9-3-8(4-9)17-5-10-6-18-12(22-10)13(14,15)16/h6,8-9,17H,2-5,7H2,1H3,(H,20,21).
What are the key properties of 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 337.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).