3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole

C22H23FN4S — CID 6281162

IUPAC3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H23FN4S/c23-20-10-8-19(9-11-20)17-21-24-22(28-25-21)27-15-13-26(14-16-27)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/b7-4+
InChIKeyWWZNHJQVQCATBF-QPJJXVBHSA-N
MW394.52 g/mol
LogP4.10
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole

3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 6281162) has the molecular formula C22H23FN4S and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID6281162
Molecular FormulaC22H23FN4S
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1ccc(Cc2nsc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C22H23FN4S/c23-20-10-8-19(9-11-20)17-21-24-22(28-25-21)27-15-13-26(14-16-27)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/b7-4+
InChIKeyWWZNHJQVQCATBF-QPJJXVBHSA-N
XLogP4.10
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 6281162) is 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole is Fc1ccc(Cc2nsc(N3CCN(C/C=C/c4ccccc4)CC3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is WWZNHJQVQCATBF-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23FN4S/c23-20-10-8-19(9-11-20)17-21-24-22(28-25-21)27-15-13-26(14-16-27)12-4-7-18-5-2-1-3-6-18/h1-11H,12-17H2/b7-4+.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 394.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 6281162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).