5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium

C81H85BBrF5N15O6S4+ — CID 164963293

About 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium

5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium (PubChem CID 164963293) has the molecular formula C81H85BBrF5N15O6S4+ and a molecular weight of 1677.65 g/mol. Its IUPAC name is 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium.

Molecular Properties

• Compound Name: 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
• PubChem CID: 164963293
• Molecular Formula: C81H85BBrF5N15O6S4+
• Molecular Weight: 1677.65 g/mol
• Exact Mass: 1675.49
• IUPAC Name: 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
• SMILES: CC1(C)OB(c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)OC1(C)C.Cc1cc(N(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1cc(N(C)C)ncc1Br.Cc1cc([18F])ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1cc([N+](C)(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
• InChI: InChI=1S/C20H21FN4OS.C19H19FN4OS.C17H20BFN2O3S.C17H13F2N3OS.C8H11BrN2/c1-11-7-18(25(2,3)4)22-10-14(11)12-5-6-16-17(8-12)27-20(23-16)24-19(26)13-9-15(13)21;1-10-6-17(24(2)3)21-9-13(10)11-4-5-15-16(7-11)26-19(22-15)23-18(25)12-8-14(12)20;1-16(2)17(3,4)24-18(23-16)9-5-6-12-13(7-9)25-15(20-12)21-14(22)10-8-11(10)19;1-8-4-15(19)20-7-11(8)9-2-3-13-14(5-9)24-17(21-13)22-16(23)10-6-12(10)18;1-6-4-8(11(2)3)10-5-7(6)9/h5-8,10,13,15H,9H2,1-4H3;4-7,9,12,14H,8H2,1-3H3,(H,22,23,25);5-7,10-11H,8H2,1-4H3,(H,20,21,22);2-5,7,10,12H,6H2,1H3,(H,21,22,23);4-5H,1-3H3/p+1/t13-,15+;12-,14+;10-,11+;10-,12+;/m1111./s1/i;;;19-1
• InChIKey: CDACFOOOEHJYPC-IDSGCICASA-O
• XLogP: 17.40
• TPSA: 244.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.65
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?

The IUPAC name of 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium (CID 164963293) is 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium.

What is the SMILES notation for 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?

The canonical SMILES for 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium is CC1(C)OB(c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)OC1(C)C.Cc1cc(N(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1cc(N(C)C)ncc1Br.Cc1cc([18F])ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1cc([N+](C)(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.

What is the InChIKey of 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?

The InChIKey is CDACFOOOEHJYPC-IDSGCICASA-O. The full InChI is InChI=1S/C20H21FN4OS.C19H19FN4OS.C17H20BFN2O3S.C17H13F2N3OS.C8H11BrN2/c1-11-7-18(25(2,3)4)22-10-14(11)12-5-6-16-17(8-12)27-20(23-16)24-19(26)13-9-15(13)21;1-10-6-17(24(2)3)21-9-13(10)11-4-5-15-16(7-11)26-19(22-15)23-18(25)12-8-14(12)20;1-16(2)17(3,4)24-18(23-16)9-5-6-12-13(7-9)25-15(20-12)21-14(22)10-8-11(10)19;1-8-4-15(19)20-7-11(8)9-2-3-13-14(5-9)24-17(21-13)22-16(23)10-6-12(10)18;1-6-4-8(11(2)3)10-5-7(6)9/h5-8,10,13,15H,9H2,1-4H3;4-7,9,12,14H,8H2,1-3H3,(H,22,23,25);5-7,10-11H,8H2,1-4H3,(H,20,21,22);2-5,7,10,12H,6H2,1H3,(H,21,22,23);4-5H,1-3H3/p+1/t13-,15+;12-,14+;10-,11+;10-,12+;/m1111./s1/i;;;19-1;.

What are the key properties of 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?

5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium has a molecular weight of 1677.65 g/mol, XLogP of 17.40, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N,N,4-trimethylpyridin-2-amine;cis-(1S,2S)-N-[6-[6-(dimethylamino)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(6-(18F)fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium is sourced from PubChem (CID 164963293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).