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

C12H18F3N3O2S — CID 107304353

IUPAC5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid
SMILESCC(C)C(CCNc1nc(C(F)(F)F)ns1)CCC(=O)O
InChIInChI=1S/C12H18F3N3O2S/c1-7(2)8(3-4-9(19)20)5-6-16-11-17-10(18-21-11)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySNNRGHFTVWKCRG-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.50
Rot. Bonds8

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

5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid (PubChem CID 107304353) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid
PubChem CID107304353
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid
SMILESCC(C)C(CCNc1nc(C(F)(F)F)ns1)CCC(=O)O
InChIInChI=1S/C12H18F3N3O2S/c1-7(2)8(3-4-9(19)20)5-6-16-11-17-10(18-21-11)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySNNRGHFTVWKCRG-UHFFFAOYSA-N
XLogP3.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid?
The IUPAC name of 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid (CID 107304353) is 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid.
What is the SMILES notation for 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid?
The canonical SMILES for 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid is CC(C)C(CCNc1nc(C(F)(F)F)ns1)CCC(=O)O.
What is the InChIKey of 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid?
The InChIKey is SNNRGHFTVWKCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-7(2)8(3-4-9(19)20)5-6-16-11-17-10(18-21-11)12(13,14)15/h7-8H,3-6H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid?
5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid is sourced from PubChem (CID 107304353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).