N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C22H27Cl2F3N4O3S — CID 44527024

About N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527024) has the molecular formula C22H27Cl2F3N4O3S and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527024
• Molecular Formula: C22H27Cl2F3N4O3S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26Cl2N4OS.C2HF3O2/c1-13(2)18-17(24-20(28-18)26-10-8-25(3)9-11-26)19(27)23-7-6-14-4-5-15(21)16(22)12-14;3-2(4,5)1(6)7/h4-5,12-13H,6-11H2,1-3H3,(H,23,27);(H,6,7)
• InChIKey: MRBBHQKMSZMRPF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44527024) is N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MRBBHQKMSZMRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4OS.C2HF3O2/c1-13(2)18-17(24-20(28-18)26-10-8-25(3)9-11-26)19(27)23-7-6-14-4-5-15(21)16(22)12-14;3-2(4,5)1(6)7/h4-5,12-13H,6-11H2,1-3H3,(H,23,27);(H,6,7).

What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).