2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C129H130N38O13S6 — CID 158650936

IUPAC2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.Nc1nn(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccccc12.O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C23H24N6O4S.C23H23N5O3S.C22H22N6O3S.C21H22N6OS.C20H20N8OS.C20H19N7OS/c1-32-19-9-14-12-29(22(31)15(14)10-20(19)33-2)23-27-17(13-34-23)21(30)26-16-11-25-4-3-18(16)28-7-5-24-6-8-28;1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27;1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27;28-20(24-17-11-23-6-5-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-3-1-2-4-16(15)13-27;21-18-13-3-1-2-4-16(13)28(26-18)20-25-15(12-30-20)19(29)24-14-11-23-6-5-17(14)27-9-7-22-8-10-27;28-19(24-15-12-22-6-5-18(15)26-9-7-21-8-10-26)16-13-29-20(25-16)27-17-4-2-1-3-14(17)11-23-27/h3-4,9-11,13,24H,5-8,12H2,1-2H3,(H,26,30);2-7,12,14,24H,8-11,13H2,1H3,(H,25,29);2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29);1-6,11,14,22H,7-10,12-13H2,(H,24,28);1-6,11-12,22H,7-10H2,(H2,21,26)(H,24,29);1-6,11-13,21H,7-10H2,(H,24,28)
InChIKeyIBNWBUAVLWCADJ-UHFFFAOYSA-N
MW2613.11 g/mol
LogP15.10
Rot. Bonds28

About 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 158650936) has the molecular formula C129H130N38O13S6 and a molecular weight of 2613.11 g/mol. Its IUPAC name is 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID158650936
Molecular FormulaC129H130N38O13S6
Molecular Weight2613.11 g/mol
Exact Mass2610.90
IUPAC Name2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.Nc1nn(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccccc12.O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C23H24N6O4S.C23H23N5O3S.C22H22N6O3S.C21H22N6OS.C20H20N8OS.C20H19N7OS/c1-32-19-9-14-12-29(22(31)15(14)10-20(19)33-2)23-27-17(13-34-23)21(30)26-16-11-25-4-3-18(16)28-7-5-24-6-8-28;1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27;1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27;28-20(24-17-11-23-6-5-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-3-1-2-4-16(15)13-27;21-18-13-3-1-2-4-16(13)28(26-18)20-25-15(12-30-20)19(29)24-14-11-23-6-5-17(14)27-9-7-22-8-10-27;28-19(24-15-12-22-6-5-18(15)26-9-7-21-8-10-26)16-13-29-20(25-16)27-17-4-2-1-3-14(17)11-23-27/h3-4,9-11,13,24H,5-8,12H2,1-2H3,(H,26,30);2-7,12,14,24H,8-11,13H2,1H3,(H,25,29);2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29);1-6,11,14,22H,7-10,12-13H2,(H,24,28);1-6,11-12,22H,7-10H2,(H2,21,26)(H,24,29);1-6,11-13,21H,7-10H2,(H,24,28)
InChIKeyIBNWBUAVLWCADJ-UHFFFAOYSA-N
XLogP15.10
TPSA570.76 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds28
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002613.11
LogP ≤ 515.10
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Analyze 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 158650936) is 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COc1cc2c(cc1OC)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2.COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2.Nc1nn(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c2ccccc12.O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IBNWBUAVLWCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S.C23H23N5O3S.C22H22N6O3S.C21H22N6OS.C20H20N8OS.C20H19N7OS/c1-32-19-9-14-12-29(22(31)15(14)10-20(19)33-2)23-27-17(13-34-23)21(30)26-16-11-25-4-3-18(16)28-7-5-24-6-8-28;1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27;1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27;28-20(24-17-11-23-6-5-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-3-1-2-4-16(15)13-27;21-18-13-3-1-2-4-16(13)28(26-18)20-25-15(12-30-20)19(29)24-14-11-23-6-5-17(14)27-9-7-22-8-10-27;28-19(24-15-12-22-6-5-18(15)26-9-7-21-8-10-26)16-13-29-20(25-16)27-17-4-2-1-3-14(17)11-23-27/h3-4,9-11,13,24H,5-8,12H2,1-2H3,(H,26,30);2-7,12,14,24H,8-11,13H2,1H3,(H,25,29);2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29);1-6,11,14,22H,7-10,12-13H2,(H,24,28);1-6,11-12,22H,7-10H2,(H2,21,26)(H,24,29);1-6,11-13,21H,7-10H2,(H,24,28).
What are the key properties of 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 2613.11 g/mol, XLogP of 15.10, 28 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoindazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-indazol-1-yl-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158650936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).