1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid

C10H12F3N3O2S — CID 107304356

IUPAC1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-9(19-15-8)16-5-3-1-2-4-6(16)7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyADSFOIDCZYNKLG-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.39
Rot. Bonds2

About 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid

1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid (PubChem CID 107304356) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid
PubChem CID107304356
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-9(19-15-8)16-5-3-1-2-4-6(16)7(17)18/h6H,1-5H2,(H,17,18)
InChIKeyADSFOIDCZYNKLG-UHFFFAOYSA-N
XLogP2.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304252
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304254
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304269
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]acetic acid
CID 107304290
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-2-yl]propanoic acid
CID 107304314
4-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304443
3-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 107304450
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 113943887
4-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 113943888
(2R)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 122051708
(2S)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 122059671
(2S)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 122062763

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid (CID 107304356) is 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid?
The InChIKey is ADSFOIDCZYNKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)8-14-9(19-15-8)16-5-3-1-2-4-6(16)7(17)18/h6H,1-5H2,(H,17,18).
What are the key properties of 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid?
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azepane-2-carboxylic acid is sourced from PubChem (CID 107304356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).