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

C25H23F6N5O3S — CID 147823861

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

2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide (PubChem CID 147823861) has the molecular formula C25H23F6N5O3S and a molecular weight of 587.55 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide
• PubChem CID: 147823861
• Molecular Formula: C25H23F6N5O3S
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.14
• IUPAC Name: 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide
• SMILES: CN1CCN(CC(=O)Nc2cc(C(=O)Cc3nnc(-c4cccc(C(F)(F)F)c4)s3)ccc2OC(F)(F)F)CC1
• InChI: InChI=1S/C25H23F6N5O3S/c1-35-7-9-36(10-8-35)14-21(38)32-18-12-15(5-6-20(18)39-25(29,30)31)19(37)13-22-33-34-23(40-22)16-3-2-4-17(11-16)24(26,27)28/h2-6,11-12H,7-10,13-14H2,1H3,(H,32,38)
• InChIKey: HPTCQLJUJYATCD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide (CID 147823861) is 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide is CN1CCN(CC(=O)Nc2cc(C(=O)Cc3nnc(-c4cccc(C(F)(F)F)c4)s3)ccc2OC(F)(F)F)CC1.

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

The InChIKey is HPTCQLJUJYATCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O3S/c1-35-7-9-36(10-8-35)14-21(38)32-18-12-15(5-6-20(18)39-25(29,30)31)19(37)13-22-33-34-23(40-22)16-3-2-4-17(11-16)24(26,27)28/h2-6,11-12H,7-10,13-14H2,1H3,(H,32,38).

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

2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide has a molecular weight of 587.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide is sourced from PubChem (CID 147823861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).