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

C23H22ClF3N6O3S — CID 90462425

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

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (PubChem CID 90462425) has the molecular formula C23H22ClF3N6O3S and a molecular weight of 554.98 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• PubChem CID: 90462425
• Molecular Formula: C23H22ClF3N6O3S
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
• SMILES: CN1CCN(CC(=O)Nc2cc(C(=O)Nc3nnc(-c4cccc(Cl)c4)s3)ccc2OC(F)(F)F)CC1
• InChI: InChI=1S/C23H22ClF3N6O3S/c1-32-7-9-33(10-8-32)13-19(34)28-17-12-14(5-6-18(17)36-23(25,26)27)20(35)29-22-31-30-21(37-22)15-3-2-4-16(24)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,28,34)(H,29,31,35)
• InChIKey: DZKLRJPRYPLYLJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide (CID 90462425) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide.

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

The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is CN1CCN(CC(=O)Nc2cc(C(=O)Nc3nnc(-c4cccc(Cl)c4)s3)ccc2OC(F)(F)F)CC1.

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

The InChIKey is DZKLRJPRYPLYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3S/c1-32-7-9-33(10-8-32)13-19(34)28-17-12-14(5-6-18(17)36-23(25,26)27)20(35)29-22-31-30-21(37-22)15-3-2-4-16(24)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,28,34)(H,29,31,35).

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

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide has a molecular weight of 554.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90462425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).