5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole

C22H23F3N4O2S — CID 71186576

IUPAC5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESCOc1cccc(CCN2CCN(c3nc(-c4ccc(OC(F)(F)F)cc4)ns3)CC2)c1
InChIInChI=1S/C22H23F3N4O2S/c1-30-19-4-2-3-16(15-19)9-10-28-11-13-29(14-12-28)21-26-20(27-32-21)17-5-7-18(8-6-17)31-22(23,24)25/h2-8,15H,9-14H2,1H3
InChIKeyPJRTWGIUWXGQNW-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.48
Rot. Bonds7

About 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole

5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (PubChem CID 71186576) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
PubChem CID71186576
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Name5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole
SMILESCOc1cccc(CCN2CCN(c3nc(-c4ccc(OC(F)(F)F)cc4)ns3)CC2)c1
InChIInChI=1S/C22H23F3N4O2S/c1-30-19-4-2-3-16(15-19)9-10-28-11-13-29(14-12-28)21-26-20(27-32-21)17-5-7-18(8-6-17)31-22(23,24)25/h2-8,15H,9-14H2,1H3
InChIKeyPJRTWGIUWXGQNW-UHFFFAOYSA-N
XLogP4.48
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-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 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole (CID 71186576) is 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is COc1cccc(CCN2CCN(c3nc(-c4ccc(OC(F)(F)F)cc4)ns3)CC2)c1.
What is the InChIKey of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
The InChIKey is PJRTWGIUWXGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c1-30-19-4-2-3-16(15-19)9-10-28-11-13-29(14-12-28)21-26-20(27-32-21)17-5-7-18(8-6-17)31-22(23,24)25/h2-8,15H,9-14H2,1H3.
What are the key properties of 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole?
5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole has a molecular weight of 464.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).