N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C24H33F3N8O5S2 — CID 161417298

About N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 161417298) has the molecular formula C24H33F3N8O5S2 and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 161417298
• Molecular Formula: C24H33F3N8O5S2
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.20
• IUPAC Name: N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CN1CCN(CC(=O)Nc2cc(C(=O)Cc3nnc(N4CCN(S(=O)(=O)N(C)C)CC4)s3)ccc2OC(F)(F)F)CC1
• InChI: InChI=1S/C24H33F3N8O5S2/c1-31(2)42(38,39)35-12-10-34(11-13-35)23-30-29-22(41-23)15-19(36)17-4-5-20(40-24(25,26)27)18(14-17)28-21(37)16-33-8-6-32(3)7-9-33/h4-5,14H,6-13,15-16H2,1-3H3,(H,28,37)
• InChIKey: VWGGSDNAISGOMB-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 131.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 161417298) is N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2cc(C(=O)Cc3nnc(N4CCN(S(=O)(=O)N(C)C)CC4)s3)ccc2OC(F)(F)F)CC1.

What is the InChIKey of N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is VWGGSDNAISGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N8O5S2/c1-31(2)42(38,39)35-12-10-34(11-13-35)23-30-29-22(41-23)15-19(36)17-4-5-20(40-24(25,26)27)18(14-17)28-21(37)16-33-8-6-32(3)7-9-33/h4-5,14H,6-13,15-16H2,1-3H3,(H,28,37).

What are the key properties of N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide?

N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 634.71 g/mol, XLogP of 0.98, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[5-[4-(dimethylsulfamoyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetyl]-2-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 161417298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).