N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

C22H21Cl2F3N6O3S — CID 167794601

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 167794601) has the molecular formula C22H21Cl2F3N6O3S and a molecular weight of 577.42 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167794601
• Molecular Formula: C22H21Cl2F3N6O3S
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.07
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CN1CCN(c2ccnc(Cl)n2)CC1)Nc1ncc(Cc2ccccc2Cl)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20Cl2N6OS.C2HF3O2/c21-16-4-2-1-3-14(16)11-15-12-24-20(30-15)26-18(29)13-27-7-9-28(10-8-27)17-5-6-23-19(22)25-17;3-2(4,5)1(6)7/h1-6,12H,7-11,13H2,(H,24,26,29);(H,6,7)
• InChIKey: FKJWNBCJFRBKBJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 167794601) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is O=C(CN1CCN(c2ccnc(Cl)n2)CC1)Nc1ncc(Cc2ccccc2Cl)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is FKJWNBCJFRBKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6OS.C2HF3O2/c21-16-4-2-1-3-14(16)11-15-12-24-20(30-15)26-18(29)13-27-7-9-28(10-8-27)17-5-6-23-19(22)25-17;3-2(4,5)1(6)7/h1-6,12H,7-11,13H2,(H,24,26,29);(H,6,7).

What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid?

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.42 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167794601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).