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

C12H16F3N3O2S — CID 107304367

IUPAC2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
SMILESCN(c1nc(C(F)(F)F)ns1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H16F3N3O2S/c1-18(10-16-9(17-21-10)12(13,14)15)11(7-8(19)20)5-3-2-4-6-11/h2-7H2,1H3,(H,19,20)
InChIKeyPWUNZWPUTVCGBS-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.17
Rot. Bonds4

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

2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid (PubChem CID 107304367) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
PubChem CID107304367
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
SMILESCN(c1nc(C(F)(F)F)ns1)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H16F3N3O2S/c1-18(10-16-9(17-21-10)12(13,14)15)11(7-8(19)20)5-3-2-4-6-11/h2-7H2,1H3,(H,19,20)
InChIKeyPWUNZWPUTVCGBS-UHFFFAOYSA-N
XLogP3.17
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]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-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid (CID 107304367) is 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid is CN(c1nc(C(F)(F)F)ns1)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid?
The InChIKey is PWUNZWPUTVCGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-18(10-16-9(17-21-10)12(13,14)15)11(7-8(19)20)5-3-2-4-6-11/h2-7H2,1H3,(H,19,20).
What are the key properties of 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid?
2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid has a molecular weight of 323.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 107304367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).