2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid

C11H16F3N3O2S — CID 107304370

IUPAC2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H16F3N3O2S/c1-6(8(18)19)4-3-5-7(2)15-10-16-9(17-20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyAFTAMZYWIIOGNG-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.25
Rot. Bonds7

About 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid

2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid (PubChem CID 107304370) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
PubChem CID107304370
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H16F3N3O2S/c1-6(8(18)19)4-3-5-7(2)15-10-16-9(17-20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyAFTAMZYWIIOGNG-UHFFFAOYSA-N
XLogP3.25
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304261
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304269
2-Cyclohexyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304291
3-Methyl-1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
CID 107304297
2-[1-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 107304303
4-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304306
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
CID 107304328
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
4-Ethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304351
4-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
CID 107304352
5-Methyl-4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]hexanoic acid
CID 107304353
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid
CID 107304362

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
The IUPAC name of 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid (CID 107304370) is 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid.
What is the SMILES notation for 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
The canonical SMILES for 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid is CC(CCCC(C)C(=O)O)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
The InChIKey is AFTAMZYWIIOGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-6(8(18)19)4-3-5-7(2)15-10-16-9(17-20-10)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid has a molecular weight of 311.33 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid is sourced from PubChem (CID 107304370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).