2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid

C11H15F3N4O2S — CID 122061753

IUPAC2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H15F3N4O2S/c1-2-18(5-8(19)20)7-3-6(4-7)15-10-17-16-9(21-10)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)
InChIKeyFYIJPIFYECTAFH-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.91
Rot. Bonds6

About 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122061753) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
PubChem CID122061753
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C11H15F3N4O2S/c1-2-18(5-8(19)20)7-3-6(4-7)15-10-17-16-9(21-10)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20)
InChIKeyFYIJPIFYECTAFH-UHFFFAOYSA-N
XLogP1.91
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 114449310
CID 114449310
CID 122049381
CID 122049381
CID 122049900
CID 122049900
CID 122061171
CID 122061171
CID 122061269
CID 122061269
CID 122074660
CID 122074660
CID 122074661
CID 122074661
CID 122087160
CID 122087160
CID 122061336
CID 122061336

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid (CID 122061753) is 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is FYIJPIFYECTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-2-18(5-8(19)20)7-3-6(4-7)15-10-17-16-9(21-10)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 324.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122061753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).