3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C11H17F3N4S — CID 133328717

IUPAC3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C11H17F3N4S/c1-2-9-15-10(19-16-9)18-5-3-4-17(6-7-18)8-11(12,13)14/h2-8H2,1H3
InChIKeyRGBNAWSMVKRRSI-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.17
Rot. Bonds3

About 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 133328717) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID133328717
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C11H17F3N4S/c1-2-9-15-10(19-16-9)18-5-3-4-17(6-7-18)8-11(12,13)14/h2-8H2,1H3
InChIKeyRGBNAWSMVKRRSI-UHFFFAOYSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole 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 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 133328717) is 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is CCc1nsc(N2CCCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is RGBNAWSMVKRRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-2-9-15-10(19-16-9)18-5-3-4-17(6-7-18)8-11(12,13)14/h2-8H2,1H3.
What are the key properties of 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 294.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133328717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).