deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

C58H73F4N9O5S2 — CID 165094889

About deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole

deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 165094889) has the molecular formula C58H73F4N9O5S2 and a molecular weight of 1117.41 g/mol. Its IUPAC name is deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• PubChem CID: 165094889
• Molecular Formula: C58H73F4N9O5S2
• Molecular Weight: 1117.41 g/mol
• Exact Mass: 1116.52
• IUPAC Name: deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1C.Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)(F)F.[2H]CF
• InChI: InChI=1S/C28H32F3N5O2S.C19H27N3S.C10H11NO3.CH3F/c1-16-4-6-23(19-5-7-24-22(12-19)34-26(39-24)18-8-10-35(3)11-9-18)36(15-16)27(38)25(37)33-20-13-21(28(29,30)31)17(2)32-14-20;1-13-3-5-16(20-12-13)15-4-6-18-17(11-15)21-19(23-18)14-7-9-22(2)10-8-14;1-6-3-8(5-11-7(6)2)4-9(12)10(13)14;1-2/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,33,37);4,6,11,13-14,16,20H,3,5,7-10,12H2,1-2H3;3,5H,4H2,1-2H3,(H,13,14);1H3/t16-,23+;13-,16+;;/m00../s1/i;;;1D
• InChIKey: XIDYKTQOXCIVCI-VZNUMHBZSA-N
• XLogP: 11.41
• TPSA: 173.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.41
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The IUPAC name of deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 165094889) is deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The canonical SMILES for deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1C.Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(F)(F)F.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The InChIKey is XIDYKTQOXCIVCI-VZNUMHBZSA-N. The full InChI is InChI=1S/C28H32F3N5O2S.C19H27N3S.C10H11NO3.CH3F/c1-16-4-6-23(19-5-7-24-22(12-19)34-26(39-24)18-8-10-35(3)11-9-18)36(15-16)27(38)25(37)33-20-13-21(28(29,30)31)17(2)32-14-20;1-13-3-5-16(20-12-13)15-4-6-18-17(11-15)21-19(23-18)14-7-9-22(2)10-8-14;1-6-3-8(5-11-7(6)2)4-9(12)10(13)14;1-2/h5,7,12-14,16,18,23H,4,6,8-11,15H2,1-3H3,(H,33,37);4,6,11,13-14,16,20H,3,5,7-10,12H2,1-2H3;3,5H,4H2,1-2H3,(H,13,14);1H3/t16-,23+;13-,16+;;/m00../s1/i;;;1D.

What are the key properties of deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 1117.41 g/mol, XLogP of 11.41, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-N-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-oxoacetamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 165094889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).