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

C23H23F2N5O2S — CID 30823751

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

5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 30823751) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 30823751
• Molecular Formula: C23H23F2N5O2S
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.15
• IUPAC Name: 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC(=O)c1ccc(N2CCN(Cc3nnc(C(=O)NCc4ccc(F)cc4)s3)CC2)c(F)c1
• InChI: InChI=1S/C23H23F2N5O2S/c1-15(31)17-4-7-20(19(25)12-17)30-10-8-29(9-11-30)14-21-27-28-23(33-21)22(32)26-13-16-2-5-18(24)6-3-16/h2-7,12H,8-11,13-14H2,1H3,(H,26,32)
• InChIKey: JWFHBGJKJZPBFZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 30823751) is 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CC(=O)c1ccc(N2CCN(Cc3nnc(C(=O)NCc4ccc(F)cc4)s3)CC2)c(F)c1.

What is the InChIKey of 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is JWFHBGJKJZPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-15(31)17-4-7-20(19(25)12-17)30-10-8-29(9-11-30)14-21-27-28-23(33-21)22(32)26-13-16-2-5-18(24)6-3-16/h2-7,12H,8-11,13-14H2,1H3,(H,26,32).

What are the key properties of 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?

5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 30823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).