N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

C23H21F5N6O3S — CID 90462959

About N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide

N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 90462959) has the molecular formula C23H21F5N6O3S and a molecular weight of 556.52 g/mol. Its IUPAC name is N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 90462959
• Molecular Formula: C23H21F5N6O3S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.13
• IUPAC Name: N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: CN1CCN(CC(=O)Nc2cc(OC(F)(F)F)ccc2C(=O)Nc2nnc(-c3cc(F)ccc3F)s2)CC1
• InChI: InChI=1S/C23H21F5N6O3S/c1-33-6-8-34(9-7-33)12-19(35)29-18-11-14(37-23(26,27)28)3-4-15(18)20(36)30-22-32-31-21(38-22)16-10-13(24)2-5-17(16)25/h2-5,10-11H,6-9,12H2,1H3,(H,29,35)(H,30,32,36)
• InChIKey: KQPSUKCCYMSOOD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 90462959) is N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is CN1CCN(CC(=O)Nc2cc(OC(F)(F)F)ccc2C(=O)Nc2nnc(-c3cc(F)ccc3F)s2)CC1.

What is the InChIKey of N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide?

The InChIKey is KQPSUKCCYMSOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O3S/c1-33-6-8-34(9-7-33)12-19(35)29-18-11-14(37-23(26,27)28)3-4-15(18)20(36)30-22-32-31-21(38-22)16-10-13(24)2-5-17(16)25/h2-5,10-11H,6-9,12H2,1H3,(H,29,35)(H,30,32,36).

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

N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 556.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,5-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90462959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).