3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

C92H101BBrN19O8S5 — CID 158123488

About 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide

3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 158123488) has the molecular formula C92H101BBrN19O8S5 and a molecular weight of 1852.00 g/mol. Its IUPAC name is 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 158123488
• Molecular Formula: C92H101BBrN19O8S5
• Molecular Weight: 1852.00 g/mol
• Exact Mass: 1849.60
• IUPAC Name: 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3cncc(C)c3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CC(C)OCCCN.Cc1cncc(-c2ccc3nc(N)sc3c2)c1.Cc1cncc(-c2ccc3nc(NC(=O)NCCCOC(C)C)sc3c2)c1.Cc1cncc(-c2ccc3nc(NC(=O)n4ccnc4)sc3c2)c1.Cc1cncc(Br)c1
• InChI: InChI=1S/C20H24N4O2S.C17H13N5OS.C15H19BN2O3S.C15H13N3OS.C13H11N3S.C6H6BrN.C6H15NO/c1-13(2)26-8-4-7-22-19(25)24-20-23-17-6-5-15(10-18(17)27-20)16-9-14(3)11-21-12-16;1-11-6-13(9-19-8-11)12-2-3-14-15(7-12)24-16(20-14)21-17(23)22-5-4-18-10-22;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-9-5-12(8-16-7-9)11-3-4-13-14(6-11)20-15(18-13)17-10(2)19;1-8-4-10(7-15-6-8)9-2-3-11-12(5-9)17-13(14)16-11;1-5-2-6(7)4-8-3-5;1-6(2)8-5-3-4-7/h5-6,9-13H,4,7-8H2,1-3H3,(H2,22,23,24,25);2-10H,1H3,(H,20,21,23);6-8H,1-5H3,(H,17,18,19);3-8H,1-2H3,(H,17,18,19);2-7H,1H3,(H2,14,16);2-4H,1H3;6H,3-5,7H2,1-2H3
• InChIKey: FRWNHGYJFHEKKI-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 364.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.00
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide (CID 158123488) is 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cncc(C)c3)cc2s1.CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1.CC(C)OCCCN.Cc1cncc(-c2ccc3nc(N)sc3c2)c1.Cc1cncc(-c2ccc3nc(NC(=O)NCCCOC(C)C)sc3c2)c1.Cc1cncc(-c2ccc3nc(NC(=O)n4ccnc4)sc3c2)c1.Cc1cncc(Br)c1.

What is the InChIKey of 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is FRWNHGYJFHEKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.C17H13N5OS.C15H19BN2O3S.C15H13N3OS.C13H11N3S.C6H6BrN.C6H15NO/c1-13(2)26-8-4-7-22-19(25)24-20-23-17-6-5-15(10-18(17)27-20)16-9-14(3)11-21-12-16;1-11-6-13(9-19-8-11)12-2-3-14-15(7-12)24-16(20-14)21-17(23)22-5-4-18-10-22;1-9(19)17-13-18-11-7-6-10(8-12(11)22-13)16-20-14(2,3)15(4,5)21-16;1-9-5-12(8-16-7-9)11-3-4-13-14(6-11)20-15(18-13)17-10(2)19;1-8-4-10(7-15-6-8)9-2-3-11-12(5-9)17-13(14)16-11;1-5-2-6(7)4-8-3-5;1-6(2)8-5-3-4-7/h5-6,9-13H,4,7-8H2,1-3H3,(H2,22,23,24,25);2-10H,1H3,(H,20,21,23);6-8H,1-5H3,(H,17,18,19);3-8H,1-2H3,(H,17,18,19);2-7H,1H3,(H2,14,16);2-4H,1H3;6H,3-5,7H2,1-2H3.

What are the key properties of 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide?

3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 1852.00 g/mol, XLogP of 20.89, 18 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-methylpyridine;6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]imidazole-1-carboxamide;1-[6-(5-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-3-(3-propan-2-yloxypropyl)urea;3-propan-2-yloxypropan-1-amine;N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 158123488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).