7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid

C10H14F3N3O2S — CID 107304261

IUPAC7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3O2S/c11-10(12,13)8-15-9(19-16-8)14-6-4-2-1-3-5-7(17)18/h1-6H2,(H,17,18)(H,14,15,16)
InChIKeyRCILFOHBERDPLJ-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.00
Rot. Bonds8

About 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid

7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid (PubChem CID 107304261) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
PubChem CID107304261
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3O2S/c11-10(12,13)8-15-9(19-16-8)14-6-4-2-1-3-5-7(17)18/h1-6H2,(H,17,18)(H,14,15,16)
InChIKeyRCILFOHBERDPLJ-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
The IUPAC name of 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid (CID 107304261) is 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid.
What is the SMILES notation for 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
The canonical SMILES for 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid is O=C(O)CCCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
The InChIKey is RCILFOHBERDPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c11-10(12,13)8-15-9(19-16-8)14-6-4-2-1-3-5-7(17)18/h1-6H2,(H,17,18)(H,14,15,16).
What are the key properties of 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid?
7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid has a molecular weight of 297.30 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid is sourced from PubChem (CID 107304261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).