3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole

C20H17ClF3N5S — CID 175281512

IUPAC3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFC(F)(F)c1cccc(C=CN2CCN(c3nc(-c4cc(Cl)ccn4)ns3)CC2)c1
InChIInChI=1S/C20H17ClF3N5S/c21-16-4-6-25-17(13-16)18-26-19(30-27-18)29-10-8-28(9-11-29)7-5-14-2-1-3-15(12-14)20(22,23)24/h1-7,12-13H,8-11H2
InChIKeyFLYGUJRDQCJPDI-UHFFFAOYSA-N
MW451.91 g/mol
LogP5.07
Rot. Bonds4

About 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole

3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 175281512) has the molecular formula C20H17ClF3N5S and a molecular weight of 451.91 g/mol. Its IUPAC name is 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID175281512
Molecular FormulaC20H17ClF3N5S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC Name3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFC(F)(F)c1cccc(C=CN2CCN(c3nc(-c4cc(Cl)ccn4)ns3)CC2)c1
InChIInChI=1S/C20H17ClF3N5S/c21-16-4-6-25-17(13-16)18-26-19(30-27-18)29-10-8-28(9-11-29)7-5-14-2-1-3-15(12-14)20(22,23)24/h1-7,12-13H,8-11H2
InChIKeyFLYGUJRDQCJPDI-UHFFFAOYSA-N
XLogP5.07
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-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-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 175281512) is 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole is FC(F)(F)c1cccc(C=CN2CCN(c3nc(-c4cc(Cl)ccn4)ns3)CC2)c1.
What is the InChIKey of 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is FLYGUJRDQCJPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5S/c21-16-4-6-25-17(13-16)18-26-19(30-27-18)29-10-8-28(9-11-29)7-5-14-2-1-3-15(12-14)20(22,23)24/h1-7,12-13H,8-11H2.
What are the key properties of 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 451.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-pyridinyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethenyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 175281512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).