N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C24H26F3N5OS — CID 3998889

About N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 3998889) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 3998889
• Molecular Formula: C24H26F3N5OS
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1
• InChI: InChI=1S/C24H26F3N5OS/c1-17-5-7-18(8-6-17)15-21-29-23(34-30-21)32-13-11-31(12-14-32)10-9-28-22(33)19-3-2-4-20(16-19)24(25,26)27/h2-8,16H,9-15H2,1H3,(H,28,33)
• InChIKey: JLCXRAHHNBGVTR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 3998889) is N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Cc2nsc(N3CCN(CCNC(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1.

What is the InChIKey of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JLCXRAHHNBGVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c1-17-5-7-18(8-6-17)15-21-29-23(34-30-21)32-13-11-31(12-14-32)10-9-28-22(33)19-3-2-4-20(16-19)24(25,26)27/h2-8,16H,9-15H2,1H3,(H,28,33).

What are the key properties of N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 489.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3998889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).