4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one

C13H12F2N4OS — CID 166278779

IUPAC4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one
SMILESO=C1CN(c2nnc(C(F)F)s2)C(c2ccccc2)CN1
InChIInChI=1S/C13H12F2N4OS/c14-11(15)12-17-18-13(21-12)19-7-10(20)16-6-9(19)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,20)
InChIKeyDLWFDJXIFKFLQC-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.15
Rot. Bonds3

About 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one

4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one (PubChem CID 166278779) has the molecular formula C13H12F2N4OS and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one
PubChem CID166278779
Molecular FormulaC13H12F2N4OS
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one
SMILESO=C1CN(c2nnc(C(F)F)s2)C(c2ccccc2)CN1
InChIInChI=1S/C13H12F2N4OS/c14-11(15)12-17-18-13(21-12)19-7-10(20)16-6-9(19)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,20)
InChIKeyDLWFDJXIFKFLQC-UHFFFAOYSA-N
XLogP2.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one?
The IUPAC name of 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one (CID 166278779) is 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one.
What is the SMILES notation for 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one?
The canonical SMILES for 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one is O=C1CN(c2nnc(C(F)F)s2)C(c2ccccc2)CN1.
What is the InChIKey of 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one?
The InChIKey is DLWFDJXIFKFLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4OS/c14-11(15)12-17-18-13(21-12)19-7-10(20)16-6-9(19)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,16,20).
What are the key properties of 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one?
4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one has a molecular weight of 310.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-phenylpiperazin-2-one is sourced from PubChem (CID 166278779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).