3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole

C20H19F3N4S — CID 71186022

IUPAC3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1ccc(CCN2CCN(c3nc(-c4ccc(F)c(F)c4)ns3)CC2)cc1
InChIInChI=1S/C20H19F3N4S/c21-16-4-1-14(2-5-16)7-8-26-9-11-27(12-10-26)20-24-19(25-28-20)15-3-6-17(22)18(23)13-15/h1-6,13H,7-12H2
InChIKeyIQAHSIFLHRAGHO-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.99
Rot. Bonds5

About 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole

3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71186022) has the molecular formula C20H19F3N4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71186022
Molecular FormulaC20H19F3N4S
Molecular Weight404.46 g/mol
Exact Mass404.13
IUPAC Name3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1ccc(CCN2CCN(c3nc(-c4ccc(F)c(F)c4)ns3)CC2)cc1
InChIInChI=1S/C20H19F3N4S/c21-16-4-1-14(2-5-16)7-8-26-9-11-27(12-10-26)20-24-19(25-28-20)15-3-6-17(22)18(23)13-15/h1-6,13H,7-12H2
InChIKeyIQAHSIFLHRAGHO-UHFFFAOYSA-N
XLogP3.99
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 71186022) is 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is Fc1ccc(CCN2CCN(c3nc(-c4ccc(F)c(F)c4)ns3)CC2)cc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is IQAHSIFLHRAGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4S/c21-16-4-1-14(2-5-16)7-8-26-9-11-27(12-10-26)20-24-19(25-28-20)15-3-6-17(22)18(23)13-15/h1-6,13H,7-12H2.
What are the key properties of 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 404.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).