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

C22H21FN6O2S — CID 55680452

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

5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55680452) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 55680452
• Molecular Formula: C22H21FN6O2S
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.14
• IUPAC Name: 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2nnc(CN3CCN(c4cccc(F)c4C#N)CC3)s2)cc1
• InChI: InChI=1S/C22H21FN6O2S/c1-31-16-7-5-15(6-8-16)25-21(30)22-27-26-20(32-22)14-28-9-11-29(12-10-28)19-4-2-3-18(23)17(19)13-24/h2-8H,9-12,14H2,1H3,(H,25,30)
• InChIKey: LFKTVXUGFUXPKC-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 94.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 55680452) is 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CN3CCN(c4cccc(F)c4C#N)CC3)s2)cc1.

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

The InChIKey is LFKTVXUGFUXPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-31-16-7-5-15(6-8-16)25-21(30)22-27-26-20(32-22)14-28-9-11-29(12-10-28)19-4-2-3-18(23)17(19)13-24/h2-8H,9-12,14H2,1H3,(H,25,30).

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

5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55680452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).