N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

C₅₄H₆₆BrF₃N₁₂O₄S₂ — CID 164966667

About N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide

N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 164966667) has the molecular formula C₅₄H₆₆BrF₃N₁₂O₄S₂ and a molecular weight of 1148.23 g/mol. Its IUPAC name is N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 164966667
• Molecular Formula: C₅₄H₆₆BrF₃N₁₂O₄S₂
• Molecular Weight: 1148.23 g/mol
• Exact Mass: 1146.39
• IUPAC Name: N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(F)(F)F)c2)C1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(N)=O)C1.Cc1cc(Br)cnc1N
• InChI: InChI=1S/C27H31F3N6O2S.C21H28N4O2S.C6H7BrN2/c1-15-3-5-21(17-4-6-22-20(11-17)34-25(39-22)16-7-9-35(2)10-8-16)36(14-15)26(38)24(37)33-18-12-19(27(28,29)30)23(31)32-13-18;1-13-3-5-17(25(12-13)21(27)19(22)26)15-4-6-18-16(11-15)23-20(28-18)14-7-9-24(2)10-8-14;1-4-2-5(7)3-9-6(4)8/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,31,32)(H,33,37);4,6,11,13-14,17H,3,5,7-10,12H2,1-2H3,(H2,22,26);2-3H,1H3,(H2,8,9)/t15-,21+;13-,17+;/m00./s1
• InChIKey: CONBRQSDPZPMAK-ODFMQKLQSA-N
• XLogP: 9.66
• TPSA: 222.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.23
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide (CID 164966667) is N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(=O)Nc2cnc(N)c(C(F)(F)F)c2)C1.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)C(N)=O)C1.Cc1cc(Br)cnc1N.

What is the InChIKey of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

The InChIKey is CONBRQSDPZPMAK-ODFMQKLQSA-N. The full InChI is InChI=1S/C27H31F3N6O2S.C21H28N4O2S.C6H7BrN2/c1-15-3-5-21(17-4-6-22-20(11-17)34-25(39-22)16-7-9-35(2)10-8-16)36(14-15)26(38)24(37)33-18-12-19(27(28,29)30)23(31)32-13-18;1-13-3-5-17(25(12-13)21(27)19(22)26)15-4-6-18-16(11-15)23-20(28-18)14-7-9-24(2)10-8-14;1-4-2-5(7)3-9-6(4)8/h4,6,11-13,15-16,21H,3,5,7-10,14H2,1-2H3,(H2,31,32)(H,33,37);4,6,11,13-14,17H,3,5,7-10,12H2,1-2H3,(H2,22,26);2-3H,1H3,(H2,8,9)/t15-,21+;13-,17+;/m00./s1.

What are the key properties of N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide?

N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 1148.23 g/mol, XLogP of 9.66, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;5-bromo-3-methylpyridin-2-amine;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 164966667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164966667 — identifiers, structure, computed properties (public domain)

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