tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C99H108BrN28O10S4+ — CID 160847897

About tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 160847897) has the molecular formula C99H108BrN28O10S4+ and a molecular weight of 2058.31 g/mol. Its IUPAC name is tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 160847897
• Molecular Formula: C99H108BrN28O10S4+
• Molecular Weight: 2058.31 g/mol
• Exact Mass: 2055.69
• IUPAC Name: tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CC=[N+](c2ccccc2NC(=O)c2csc(-n3nc(N)c4ccccc43)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Br)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Nc3n[nH]c4ccccc34)n2)CC1.Nc1n[nH]c2ccccc12.O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
• InChI: InChI=1S/C26H27N7O3S.C26H29N7O3S.C21H21N7OS.C19H23BrN4O3S.C7H7N3/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)21-11-7-5-9-18(21)28-23(34)19-16-37-24(29-19)33-20-10-6-4-8-17(20)22(27)30-33;1-26(2,3)36-25(35)33-14-12-32(13-15-33)21-11-7-6-10-19(21)27-23(34)20-16-37-24(28-20)29-22-17-8-4-5-9-18(17)30-31-22;29-20(23-16-7-3-4-8-18(16)28-11-9-22-10-12-28)17-13-30-21(24-17)25-19-14-5-1-2-6-15(14)26-27-19;1-19(2,3)27-18(26)24-10-8-23(9-11-24)15-7-5-4-6-13(15)21-16(25)14-12-28-17(20)22-14;8-7-5-3-1-2-4-6(5)9-10-7/h4-12,16H,13-15H2,1-3H3,(H2-,27,28,30,34);4-11,16H,12-15H2,1-3H3,(H,27,34)(H2,28,29,30,31);1-8,13,22H,9-12H2,(H,23,29)(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H,21,25);1-4H,(H3,8,9,10)/p+1
• InChIKey: SIWMXOFAQARDPZ-UHFFFAOYSA-O
• XLogP: 18.14
• TPSA: 461.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.31
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 160847897) is tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is CC(C)(C)OC(=O)N1CC=[N+](c2ccccc2NC(=O)c2csc(-n3nc(N)c4ccccc43)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Br)n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2NC(=O)c2csc(Nc3n[nH]c4ccccc34)n2)CC1.Nc1n[nH]c2ccccc12.O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1.

What is the InChIKey of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is SIWMXOFAQARDPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N7O3S.C26H29N7O3S.C21H21N7OS.C19H23BrN4O3S.C7H7N3/c1-26(2,3)36-25(35)32-14-12-31(13-15-32)21-11-7-5-9-18(21)28-23(34)19-16-37-24(29-19)33-20-10-6-4-8-17(20)22(27)30-33;1-26(2,3)36-25(35)33-14-12-32(13-15-33)21-11-7-6-10-19(21)27-23(34)20-16-37-24(28-20)29-22-17-8-4-5-9-18(17)30-31-22;29-20(23-16-7-3-4-8-18(16)28-11-9-22-10-12-28)17-13-30-21(24-17)25-19-14-5-1-2-6-15(14)26-27-19;1-19(2,3)27-18(26)24-10-8-23(9-11-24)15-7-5-4-6-13(15)21-16(25)14-12-28-17(20)22-14;8-7-5-3-1-2-4-6(5)9-10-7/h4-12,16H,13-15H2,1-3H3,(H2-,27,28,30,34);4-11,16H,12-15H2,1-3H3,(H,27,34)(H2,28,29,30,31);1-8,13,22H,9-12H2,(H,23,29)(H2,24,25,26,27);4-7,12H,8-11H2,1-3H3,(H,21,25);1-4H,(H3,8,9,10)/p+1.

What are the key properties of tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?

tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 2058.31 g/mol, XLogP of 18.14, 17 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[2-[[2-(3-aminoindazol-1-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate;tert-butyl 4-[2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[2-(1H-indazol-3-ylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]piperazine-1-carboxylate;1H-indazol-3-amine;2-(1H-indazol-3-ylamino)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160847897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).