2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

C84H102Br2N16O18S8 — CID 158213576

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 158213576) has the molecular formula C84H102Br2N16O18S8 and a molecular weight of 2040.18 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
• PubChem CID: 158213576
• Molecular Formula: C84H102Br2N16O18S8
• Molecular Weight: 2040.18 g/mol
• Exact Mass: 2036.37
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.COC(=O)c1ncc(Br)s1.COC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ncc(N2CCNCC2)s1.O=C(O)c1ncc(Br)s1
• InChI: InChI=1S/C29H36N4O5S2.C19H20N4OS2.C14H21N3O4S.C13H19N3O4S.C5H4BrNO2S.C4H2BrNO2S/c1-28(2,3)37-26(35)31-21-10-9-19(23-8-7-15-39-23)16-20(21)17-22(34)25-30-18-24(40-25)32-11-13-33(14-12-32)27(36)38-29(4,5)6;20-15-4-3-13(17-2-1-9-25-17)10-14(15)11-16(24)19-22-12-18(26-19)23-7-5-21-6-8-23;1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18;1-9-5(8)4-7-2-3(6)10-4;5-2-1-6-3(9-2)4(7)8/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,31,35);1-4,9-10,12,21H,5-8,11,20H2;9H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,17,18);2H,1H3;1H,(H,7,8)
• InChIKey: GCJGKUIVTKPZDK-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 416.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.18
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (CID 158213576) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.COC(=O)c1ncc(Br)s1.COC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.Nc1ccc(-c2cccs2)cc1CC(=O)c1ncc(N2CCNCC2)s1.O=C(O)c1ncc(Br)s1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

The InChIKey is GCJGKUIVTKPZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S2.C19H20N4OS2.C14H21N3O4S.C13H19N3O4S.C5H4BrNO2S.C4H2BrNO2S/c1-28(2,3)37-26(35)31-21-10-9-19(23-8-7-15-39-23)16-20(21)17-22(34)25-30-18-24(40-25)32-11-13-33(14-12-32)27(36)38-29(4,5)6;20-15-4-3-13(17-2-1-9-25-17)10-14(15)11-16(24)19-22-12-18(26-19)23-7-5-21-6-8-23;1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18;1-9-5(8)4-7-2-3(6)10-4;5-2-1-6-3(9-2)4(7)8/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,31,35);1-4,9-10,12,21H,5-8,11,20H2;9H,5-8H2,1-4H3;8H,4-7H2,1-3H3,(H,17,18);2H,1H3;1H,(H,7,8).

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?

2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 2040.18 g/mol, XLogP of 17.17, 17 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-yl-1,3-thiazol-2-yl)ethanone;5-bromo-1,3-thiazole-2-carboxylic acid;tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate;methyl 5-bromo-1,3-thiazole-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 158213576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).