3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole

C14H17FN4S — CID 59362053

IUPAC3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
SMILESCc1cc(Cc2nsc(N3CCNCC3)n2)ccc1F
InChIInChI=1S/C14H17FN4S/c1-10-8-11(2-3-12(10)15)9-13-17-14(20-18-13)19-6-4-16-5-7-19/h2-3,8,16H,4-7,9H2,1H3
InChIKeyGVGLHMLJWKSNEA-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.99
Rot. Bonds3

About 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole

3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole (PubChem CID 59362053) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
PubChem CID59362053
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
SMILESCc1cc(Cc2nsc(N3CCNCC3)n2)ccc1F
InChIInChI=1S/C14H17FN4S/c1-10-8-11(2-3-12(10)15)9-13-17-14(20-18-13)19-6-4-16-5-7-19/h2-3,8,16H,4-7,9H2,1H3
InChIKeyGVGLHMLJWKSNEA-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole (CID 59362053) is 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole is Cc1cc(Cc2nsc(N3CCNCC3)n2)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
The InChIKey is GVGLHMLJWKSNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-10-8-11(2-3-12(10)15)9-13-17-14(20-18-13)19-6-4-16-5-7-19/h2-3,8,16H,4-7,9H2,1H3.
What are the key properties of 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole has a molecular weight of 292.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 59362053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).