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

C21H17F3N4S — CID 68533574

IUPAC5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole
SMILESFc1ccc(-c2nsc(N3CCN(CC#Cc4ccc(F)cc4F)CC3)n2)cc1
InChIInChI=1S/C21H17F3N4S/c22-17-6-4-16(5-7-17)20-25-21(29-26-20)28-12-10-27(11-13-28)9-1-2-15-3-8-18(23)14-19(15)24/h3-8,14H,9-13H2
InChIKeyGFKKKYNUXVNFAH-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.80
Rot. Bonds3

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

5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole (PubChem CID 68533574) has the molecular formula C21H17F3N4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole
PubChem CID68533574
Molecular FormulaC21H17F3N4S
Molecular Weight414.46 g/mol
Exact Mass414.11
IUPAC Name5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole
SMILESFc1ccc(-c2nsc(N3CCN(CC#Cc4ccc(F)cc4F)CC3)n2)cc1
InChIInChI=1S/C21H17F3N4S/c22-17-6-4-16(5-7-17)20-25-21(29-26-20)28-12-10-27(11-13-28)9-1-2-15-3-8-18(23)14-19(15)24/h3-8,14H,9-13H2
InChIKeyGFKKKYNUXVNFAH-UHFFFAOYSA-N
XLogP3.80
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole (CID 68533574) is 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole is Fc1ccc(-c2nsc(N3CCN(CC#Cc4ccc(F)cc4F)CC3)n2)cc1.
What is the InChIKey of 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole?
The InChIKey is GFKKKYNUXVNFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4S/c22-17-6-4-16(5-7-17)20-25-21(29-26-20)28-12-10-27(11-13-28)9-1-2-15-3-8-18(23)14-19(15)24/h3-8,14H,9-13H2.
What are the key properties of 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole?
5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole has a molecular weight of 414.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(2,4-difluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-(4-fluorophenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 68533574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).