N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate

C97H103BBr3N17O13S5 — CID 158057563

About N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate

N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate (PubChem CID 158057563) has the molecular formula C97H103BBr3N17O13S5 and a molecular weight of 2125.86 g/mol. Its IUPAC name is N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate.

Molecular Properties

• Compound Name: N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
• PubChem CID: 158057563
• Molecular Formula: C97H103BBr3N17O13S5
• Molecular Weight: 2125.86 g/mol
• Exact Mass: 2121.42
• IUPAC Name: N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)N3CCOCC3)c2c1.Cc1nc(C)c(-c2nc3ccc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc3[nH]2)s1.Cc1nc(C)c(-c2nc3ccc(B(O)O)cc3[nH]2)s1.Cc1nc(C)c(-c2nc3ccc(Br)cc3[nH]2)s1.Cc1nc(C)c(C(=O)Nc2ccc(Br)cc2N)s1.Cc1nc(C)c(C(=O)O)s1
• InChI: InChI=1S/C33H35N5O4S.C22H27BrN2O4.C12H12BN3O2S.C12H12BrN3OS.C12H10BrN3S.C6H7NO2S/c1-19-31(43-20(2)34-19)32-35-25-11-9-22(16-26(25)36-32)30-29(21-6-4-3-5-7-21)24-10-8-23(33(40)41)17-27(24)38(30)18-28(39)37-12-14-42-15-13-37;1-28-22(27)16-7-8-17-18(13-16)25(14-19(26)24-9-11-29-12-10-24)21(23)20(17)15-5-3-2-4-6-15;1-6-11(19-7(2)14-6)12-15-9-4-3-8(13(17)18)5-10(9)16-12;1-6-11(18-7(2)15-6)12(17)16-10-4-3-8(13)5-9(10)14;1-6-11(17-7(2)14-6)12-15-9-4-3-8(13)5-10(9)16-12;1-3-5(6(8)9)10-4(2)7-3/h8-11,16-17,21H,3-7,12-15,18H2,1-2H3,(H,35,36)(H,40,41);7-8,13,15H,2-6,9-12,14H2,1H3;3-5,17-18H,1-2H3,(H,15,16);3-5H,14H2,1-2H3,(H,16,17);3-5H,1-2H3,(H,15,16);1-2H3,(H,8,9)
• InChIKey: FKFZQNDAFKWBLU-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 415.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.86
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?

The IUPAC name of N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate (CID 158057563) is N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate.

What is the SMILES notation for N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?

The canonical SMILES for N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)N3CCOCC3)c2c1.Cc1nc(C)c(-c2nc3ccc(-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc3[nH]2)s1.Cc1nc(C)c(-c2nc3ccc(B(O)O)cc3[nH]2)s1.Cc1nc(C)c(-c2nc3ccc(Br)cc3[nH]2)s1.Cc1nc(C)c(C(=O)Nc2ccc(Br)cc2N)s1.Cc1nc(C)c(C(=O)O)s1.

What is the InChIKey of N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?

The InChIKey is FKFZQNDAFKWBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S.C22H27BrN2O4.C12H12BN3O2S.C12H12BrN3OS.C12H10BrN3S.C6H7NO2S/c1-19-31(43-20(2)34-19)32-35-25-11-9-22(16-26(25)36-32)30-29(21-6-4-3-5-7-21)24-10-8-23(33(40)41)17-27(24)38(30)18-28(39)37-12-14-42-15-13-37;1-28-22(27)16-7-8-17-18(13-16)25(14-19(26)24-9-11-29-12-10-24)21(23)20(17)15-5-3-2-4-6-15;1-6-11(19-7(2)14-6)12-15-9-4-3-8(13(17)18)5-10(9)16-12;1-6-11(18-7(2)15-6)12(17)16-10-4-3-8(13)5-9(10)14;1-6-11(17-7(2)14-6)12-15-9-4-3-8(13)5-10(9)16-12;1-3-5(6(8)9)10-4(2)7-3/h8-11,16-17,21H,3-7,12-15,18H2,1-2H3,(H,35,36)(H,40,41);7-8,13,15H,2-6,9-12,14H2,1H3;3-5,17-18H,1-2H3,(H,15,16);3-5H,14H2,1-2H3,(H,16,17);3-5H,1-2H3,(H,15,16);1-2H3,(H,8,9).

What are the key properties of N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate?

N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate has a molecular weight of 2125.86 g/mol, XLogP of 20.49, 16 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4-bromophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide;5-(6-bromo-1H-benzimidazol-2-yl)-2,4-dimethyl-1,3-thiazole;3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid;2,4-dimethyl-1,3-thiazole-5-carboxylic acid;[2-(2,4-dimethyl-1,3-thiazol-5-yl)-3H-benzimidazol-5-yl]boronic acid;methyl 2-bromo-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate is sourced from PubChem (CID 158057563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).