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

C66H92FN9O5S2 — CID 164952448

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

deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 164952448) has the molecular formula C66H92FN9O5S2 and a molecular weight of 1175.66 g/mol. Its IUPAC name is deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole
• PubChem CID: 164952448
• Molecular Formula: C66H92FN9O5S2
• Molecular Weight: 1175.66 g/mol
• Exact Mass: 1174.67
• IUPAC Name: deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole
• SMILES: C[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1C.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)cnc1C.[2H]CF
• InChI: InChI=1S/C32H43N5O2S.C23H35N3S.C10H11NO3.CH3F/c1-19-9-11-26(37(18-19)30(39)28(38)34-24-13-20(2)21(3)33-17-24)22-10-12-27-25(14-22)35-29(40-27)23-15-31(4,5)36(8)32(6,7)16-23;1-15-7-9-18(24-14-15)16-8-10-20-19(11-16)25-21(27-20)17-12-22(2,3)26(6)23(4,5)13-17;1-6-3-8(5-11-7(6)2)4-9(12)10(13)14;1-2/h10,12-14,17,19,23,26H,9,11,15-16,18H2,1-8H3,(H,34,38);8,10-11,15,17-18,24H,7,9,12-14H2,1-6H3;3,5H,4H2,1-2H3,(H,13,14);1H3/t19-,26+;15-,18+;;/m00../s1/i;;;1D
• InChIKey: ASKMHIYQIKWADG-HQDWALOYSA-N
• XLogP: 13.82
• TPSA: 173.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.66
LogP ≤ 5	13.82
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;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole?

The IUPAC name of deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole (CID 164952448) is deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole.

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

The canonical SMILES for deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole is C[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1C.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)cnc1C.[2H]CF.

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

The InChIKey is ASKMHIYQIKWADG-HQDWALOYSA-N. The full InChI is InChI=1S/C32H43N5O2S.C23H35N3S.C10H11NO3.CH3F/c1-19-9-11-26(37(18-19)30(39)28(38)34-24-13-20(2)21(3)33-17-24)22-10-12-27-25(14-22)35-29(40-27)23-15-31(4,5)36(8)32(6,7)16-23;1-15-7-9-18(24-14-15)16-8-10-20-19(11-16)25-21(27-20)17-12-22(2,3)26(6)23(4,5)13-17;1-6-3-8(5-11-7(6)2)4-9(12)10(13)14;1-2/h10,12-14,17,19,23,26H,9,11,15-16,18H2,1-8H3,(H,34,38);8,10-11,15,17-18,24H,7,9,12-14H2,1-6H3;3,5H,4H2,1-2H3,(H,13,14);1H3/t19-,26+;15-,18+;;/m00../s1/i;;;1D.

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

deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 1175.66 g/mol, XLogP of 13.82, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;N-(5,6-dimethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;3-(5,6-dimethyl-3-pyridinyl)-2-oxopropanoic acid;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 164952448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).