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

C13H13FN4OS — CID 133465881

IUPAC4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one
SMILESO=C1CN(c2nnc(Cc3ccc(F)cc3)s2)CCN1
InChIInChI=1S/C13H13FN4OS/c14-10-3-1-9(2-4-10)7-12-16-17-13(20-12)18-6-5-15-11(19)8-18/h1-4H,5-8H2,(H,15,19)
InChIKeyTULCHGAPPCQQMR-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.20
Rot. Bonds3

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

4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one (PubChem CID 133465881) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one
PubChem CID133465881
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one
SMILESO=C1CN(c2nnc(Cc3ccc(F)cc3)s2)CCN1
InChIInChI=1S/C13H13FN4OS/c14-10-3-1-9(2-4-10)7-12-16-17-13(20-12)18-6-5-15-11(19)8-18/h1-4H,5-8H2,(H,15,19)
InChIKeyTULCHGAPPCQQMR-UHFFFAOYSA-N
XLogP1.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one (CID 133465881) is 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one is O=C1CN(c2nnc(Cc3ccc(F)cc3)s2)CCN1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one?
The InChIKey is TULCHGAPPCQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c14-10-3-1-9(2-4-10)7-12-16-17-13(20-12)18-6-5-15-11(19)8-18/h1-4H,5-8H2,(H,15,19).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one?
4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-2-one is sourced from PubChem (CID 133465881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).