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

C13H15FN4S — CID 42656658

IUPAC3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
SMILESFc1cccc(Cc2nsc(N3CCNCC3)n2)c1
InChIInChI=1S/C13H15FN4S/c14-11-3-1-2-10(8-11)9-12-16-13(19-17-12)18-6-4-15-5-7-18/h1-3,8,15H,4-7,9H2
InChIKeyZOTMIGZRLBBMHQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.68
Rot. Bonds3

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

3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole (PubChem CID 42656658) has the molecular formula C13H15FN4S and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
PubChem CID42656658
Molecular FormulaC13H15FN4S
Molecular Weight278.36 g/mol
Exact Mass278.10
IUPAC Name3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole
SMILESFc1cccc(Cc2nsc(N3CCNCC3)n2)c1
InChIInChI=1S/C13H15FN4S/c14-11-3-1-2-10(8-11)9-12-16-13(19-17-12)18-6-4-15-5-7-18/h1-3,8,15H,4-7,9H2
InChIKeyZOTMIGZRLBBMHQ-UHFFFAOYSA-N
XLogP1.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole (CID 42656658) is 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole is Fc1cccc(Cc2nsc(N3CCNCC3)n2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
The InChIKey is ZOTMIGZRLBBMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4S/c14-11-3-1-2-10(8-11)9-12-16-13(19-17-12)18-6-4-15-5-7-18/h1-3,8,15H,4-7,9H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole?
3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole has a molecular weight of 278.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 42656658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).