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

C23H25FN4OS — CID 133466492

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

1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 133466492) has the molecular formula C23H25FN4OS and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
• PubChem CID: 133466492
• Molecular Formula: C23H25FN4OS
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.17
• IUPAC Name: 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
• SMILES: CC(C)(C(=O)N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1)c1ccccc1
• InChI: InChI=1S/C23H25FN4OS/c1-23(2,18-6-4-3-5-7-18)21(29)27-12-14-28(15-13-27)22-26-25-20(30-22)16-17-8-10-19(24)11-9-17/h3-11H,12-16H2,1-2H3
• InChIKey: SLALDXXBHDYGRI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 133466492) is 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1)c1ccccc1.

What is the InChIKey of 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?

The InChIKey is SLALDXXBHDYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4OS/c1-23(2,18-6-4-3-5-7-18)21(29)27-12-14-28(15-13-27)22-26-25-20(30-22)16-17-8-10-19(24)11-9-17/h3-11H,12-16H2,1-2H3.

What are the key properties of 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?

1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 424.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 133466492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).