3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole

C12H19F3N4O2S — CID 178142871

IUPAC3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole
SMILESCN1CCN(c2nsnc2OCCOCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N4O2S/c1-18-3-5-19(6-4-18)10-11(17-22-16-10)21-9-8-20-7-2-12(13,14)15/h2-9H2,1H3
InChIKeyOFNLLJNYMGKTHD-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.64
Rot. Bonds7

About 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole

3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole (PubChem CID 178142871) has the molecular formula C12H19F3N4O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole
PubChem CID178142871
Molecular FormulaC12H19F3N4O2S
Molecular Weight340.37 g/mol
Exact Mass340.12
IUPAC Name3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole
SMILESCN1CCN(c2nsnc2OCCOCCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N4O2S/c1-18-3-5-19(6-4-18)10-11(17-22-16-10)21-9-8-20-7-2-12(13,14)15/h2-9H2,1H3
InChIKeyOFNLLJNYMGKTHD-UHFFFAOYSA-N
XLogP1.64
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole (CID 178142871) is 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole is CN1CCN(c2nsnc2OCCOCCC(F)(F)F)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole?
The InChIKey is OFNLLJNYMGKTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S/c1-18-3-5-19(6-4-18)10-11(17-22-16-10)21-9-8-20-7-2-12(13,14)15/h2-9H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole?
3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole has a molecular weight of 340.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-4-[2-(3,3,3-trifluoropropoxy)ethoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 178142871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).