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

C10H14F3N3O2S — CID 107305856

IUPACmethyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3O2S/c1-18-7(17)5-3-2-4-6-14-9-15-8(16-19-9)10(11,12)13/h2-6H2,1H3,(H,14,15,16)
InChIKeyMPJPBPUCQMKOOM-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.70
Rot. Bonds7

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

methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate (PubChem CID 107305856) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate
PubChem CID107305856
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Namemethyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H14F3N3O2S/c1-18-7(17)5-3-2-4-6-14-9-15-8(16-19-9)10(11,12)13/h2-6H2,1H3,(H,14,15,16)
InChIKeyMPJPBPUCQMKOOM-UHFFFAOYSA-N
XLogP2.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate (CID 107305856) is methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate is COC(=O)CCCCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate?
The InChIKey is MPJPBPUCQMKOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-18-7(17)5-3-2-4-6-14-9-15-8(16-19-9)10(11,12)13/h2-6H2,1H3,(H,14,15,16).
What are the key properties of methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate?
methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate has a molecular weight of 297.30 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoate is sourced from PubChem (CID 107305856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).