3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole

C12H19F3N4OS — CID 133431572

IUPAC3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCCc1nsc(N2CCN(CC(F)(F)F)C(C)C2)n1
InChIInChI=1S/C12H19F3N4OS/c1-9-7-18(4-5-19(9)8-12(13,14)15)11-16-10(17-21-11)3-6-20-2/h9H,3-8H2,1-2H3
InChIKeyNVCWNYGBWWMBJZ-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.80
Rot. Bonds5

About 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole

3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 133431572) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID133431572
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOCCc1nsc(N2CCN(CC(F)(F)F)C(C)C2)n1
InChIInChI=1S/C12H19F3N4OS/c1-9-7-18(4-5-19(9)8-12(13,14)15)11-16-10(17-21-11)3-6-20-2/h9H,3-8H2,1-2H3
InChIKeyNVCWNYGBWWMBJZ-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 133431572) is 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole is COCCc1nsc(N2CCN(CC(F)(F)F)C(C)C2)n1.
What is the InChIKey of 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is NVCWNYGBWWMBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-9-7-18(4-5-19(9)8-12(13,14)15)11-16-10(17-21-11)3-6-20-2/h9H,3-8H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 324.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133431572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).