2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid

C94H123ClN22O18S2 — CID 161247636

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid

2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 161247636) has the molecular formula C94H123ClN22O18S2 and a molecular weight of 1948.74 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 161247636
• Molecular Formula: C94H123ClN22O18S2
• Molecular Weight: 1948.74 g/mol
• Exact Mass: 1946.85
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1cnc(Cl)cn1.COC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(N2CCNCC2)cn1
• InChI: InChI=1S/C30H37N5O5S.C20H21N5OS.C15H22N4O4.C14H20N4O4.C9H18N2O2.C6H5ClN2O2/c1-29(2,3)39-27(37)33-22-10-9-20(25-8-7-15-41-25)16-21(22)17-24(36)23-18-32-26(19-31-23)34-11-13-35(14-12-34)28(38)40-30(4,5)6;21-16-4-3-14(19-2-1-9-27-19)10-15(16)11-18(26)17-12-24-20(13-23-17)25-7-5-22-6-8-25;1-15(2,3)23-14(21)19-7-5-18(6-8-19)12-10-16-11(9-17-12)13(20)22-4;1-14(2,3)22-13(21)18-6-4-17(5-7-18)11-9-15-10(8-16-11)12(19)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-6(10)4-2-9-5(7)3-8-4/h7-10,15-16,18-19H,11-14,17H2,1-6H3,(H,33,37);1-4,9-10,12-13,22H,5-8,11,21H2;9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;2-3H,1H3
• InChIKey: VAVPWVJVJJHPMH-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 472.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.74
LogP ≤ 5	12.95
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-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid (CID 161247636) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)cn2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.COC(=O)c1cnc(Cl)cn1.COC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(N2CCNCC2)cn1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is VAVPWVJVJJHPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S.C20H21N5OS.C15H22N4O4.C14H20N4O4.C9H18N2O2.C6H5ClN2O2/c1-29(2,3)39-27(37)33-22-10-9-20(25-8-7-15-41-25)16-21(22)17-24(36)23-18-32-26(19-31-23)34-11-13-35(14-12-34)28(38)40-30(4,5)6;21-16-4-3-14(19-2-1-9-27-19)10-15(16)11-18(26)17-12-24-20(13-23-17)25-7-5-22-6-8-25;1-15(2,3)23-14(21)19-7-5-18(6-8-19)12-10-16-11(9-17-12)13(20)22-4;1-14(2,3)22-13(21)18-6-4-17(5-7-18)11-9-15-10(8-16-11)12(19)20;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-6(10)4-2-9-5(7)3-8-4/h7-10,15-16,18-19H,11-14,17H2,1-6H3,(H,33,37);1-4,9-10,12-13,22H,5-8,11,21H2;9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,19,20);10H,4-7H2,1-3H3;2-3H,1H3.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid?

2-(2-amino-5-thiophen-2-ylphenyl)-1-(5-piperazin-1-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 1948.74 g/mol, XLogP of 12.95, 16 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-ylpyrazin-2-yl)ethanone;tert-butyl 4-[5-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrazin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 161247636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).