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

C21H23FN4OS — CID 71186510

IUPAC3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOc1ccc(CCN2CCN(c3nc(-c4cccc(F)c4)ns3)CC2)cc1
InChIInChI=1S/C21H23FN4OS/c1-27-19-7-5-16(6-8-19)9-10-25-11-13-26(14-12-25)21-23-20(24-28-21)17-3-2-4-18(22)15-17/h2-8,15H,9-14H2,1H3
InChIKeyAJWMTDGJRXOHRL-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.72
Rot. Bonds6

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

3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71186510) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71186510
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCOc1ccc(CCN2CCN(c3nc(-c4cccc(F)c4)ns3)CC2)cc1
InChIInChI=1S/C21H23FN4OS/c1-27-19-7-5-16(6-8-19)9-10-25-11-13-26(14-12-25)21-23-20(24-28-21)17-3-2-4-18(22)15-17/h2-8,15H,9-14H2,1H3
InChIKeyAJWMTDGJRXOHRL-UHFFFAOYSA-N
XLogP3.72
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 71186510) is 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is COc1ccc(CCN2CCN(c3nc(-c4cccc(F)c4)ns3)CC2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is AJWMTDGJRXOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-27-19-7-5-16(6-8-19)9-10-25-11-13-26(14-12-25)21-23-20(24-28-21)17-3-2-4-18(22)15-17/h2-8,15H,9-14H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 398.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).