3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole

C14H17FN4S — CID 3938050

IUPAC3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1
InChIInChI=1S/C14H17FN4S/c1-10-9-19(7-6-16-10)14-17-13(18-20-14)8-11-2-4-12(15)5-3-11/h2-5,10,16H,6-9H2,1H3
InChIKeyNLAFPJTUPXTVCK-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.07
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole

3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole (PubChem CID 3938050) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole
PubChem CID3938050
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1
InChIInChI=1S/C14H17FN4S/c1-10-9-19(7-6-16-10)14-17-13(18-20-14)8-11-2-4-12(15)5-3-11/h2-5,10,16H,6-9H2,1H3
InChIKeyNLAFPJTUPXTVCK-UHFFFAOYSA-N
XLogP2.07
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole (CID 3938050) is 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole?
The InChIKey is NLAFPJTUPXTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-10-9-19(7-6-16-10)14-17-13(18-20-14)8-11-2-4-12(15)5-3-11/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole has a molecular weight of 292.38 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(3-methylpiperazin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 3938050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).