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

C10H14F3N3O2S — CID 114449385

IUPAC4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
SMILESCC(CCNc1nnc(C(F)(F)F)s1)CCC(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-6(2-3-7(17)18)4-5-14-9-16-15-8(19-9)10(11,12)13/h6H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyOXSLRIVFHPEAJW-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.86
Rot. Bonds7

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

4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid (PubChem CID 114449385) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
PubChem CID114449385
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
SMILESCC(CCNc1nnc(C(F)(F)F)s1)CCC(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-6(2-3-7(17)18)4-5-14-9-16-15-8(19-9)10(11,12)13/h6H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyOXSLRIVFHPEAJW-UHFFFAOYSA-N
XLogP2.86
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid (CID 114449385) is 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid is CC(CCNc1nnc(C(F)(F)F)s1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The InChIKey is OXSLRIVFHPEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-6(2-3-7(17)18)4-5-14-9-16-15-8(19-9)10(11,12)13/h6H,2-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid is sourced from PubChem (CID 114449385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).