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

C21H19FN4S — CID 68530251

IUPAC5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole
SMILESFc1ccccc1C#CCN1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H19FN4S/c22-19-11-5-4-7-17(19)10-6-12-25-13-15-26(16-14-25)21-23-20(24-27-21)18-8-2-1-3-9-18/h1-5,7-9,11H,12-16H2
InChIKeySRPYRXWRTXPXQH-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.52
Rot. Bonds3

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

5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole (PubChem CID 68530251) has the molecular formula C21H19FN4S and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole
PubChem CID68530251
Molecular FormulaC21H19FN4S
Molecular Weight378.48 g/mol
Exact Mass378.13
IUPAC Name5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole
SMILESFc1ccccc1C#CCN1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H19FN4S/c22-19-11-5-4-7-17(19)10-6-12-25-13-15-26(16-14-25)21-23-20(24-27-21)18-8-2-1-3-9-18/h1-5,7-9,11H,12-16H2
InChIKeySRPYRXWRTXPXQH-UHFFFAOYSA-N
XLogP3.52
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.52
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-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole (CID 68530251) is 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole is Fc1ccccc1C#CCN1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole?
The InChIKey is SRPYRXWRTXPXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4S/c22-19-11-5-4-7-17(19)10-6-12-25-13-15-26(16-14-25)21-23-20(24-27-21)18-8-2-1-3-9-18/h1-5,7-9,11H,12-16H2.
What are the key properties of 5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole?
5-[4-[3-(2-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole has a molecular weight of 378.48 g/mol, XLogP of 3.52, 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-fluorophenyl)prop-2-ynyl]piperazin-1-yl]-3-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 68530251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).