3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole

C66H90FN11O9S2 — CID 164985823

About 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole

3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 164985823) has the molecular formula C66H90FN11O9S2 and a molecular weight of 1265.65 g/mol. Its IUPAC name is 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole
• PubChem CID: 164985823
• Molecular Formula: C66H90FN11O9S2
• Molecular Weight: 1265.65 g/mol
• Exact Mass: 1264.64
• IUPAC Name: 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole
• SMILES: COc1ncc(CC(=O)C(=O)O)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)NC1.[2H]CF
• InChI: InChI=1S/C32H42N6O4S.C23H35N3S.C10H10N2O5.CH3F/c1-18-8-10-24(38(17-18)30(41)27(40)35-21-13-22(26(33)39)28(42-7)34-16-21)19-9-11-25-23(12-19)36-29(43-25)20-14-31(2,3)37(6)32(4,5)15-20;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;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2/h9,11-13,16,18,20,24H,8,10,14-15,17H2,1-7H3,(H2,33,39)(H,35,40);8,10-11,15,17-18,24H,7,9,12-14H2,1-6H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3/t18-,24+;15-,18+;;/m00../s1/i;;;1D
• InChIKey: GDLUPSHIEVUXON-UUVONMGCSA-N
• XLogP: 10.80
• TPSA: 278.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.65
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole?

The IUPAC name of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole (CID 164985823) is 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;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 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole?

The canonical SMILES for 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole is COc1ncc(CC(=O)C(=O)O)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(C4CC(C)(C)N(C)C(C)(C)C4)nc3c2)NC1.[2H]CF.

What is the InChIKey of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole?

The InChIKey is GDLUPSHIEVUXON-UUVONMGCSA-N. The full InChI is InChI=1S/C32H42N6O4S.C23H35N3S.C10H10N2O5.CH3F/c1-18-8-10-24(38(17-18)30(41)27(40)35-21-13-22(26(33)39)28(42-7)34-16-21)19-9-11-25-23(12-19)36-29(43-25)20-14-31(2,3)37(6)32(4,5)15-20;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;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2/h9,11-13,16,18,20,24H,8,10,14-15,17H2,1-7H3,(H2,33,39)(H,35,40);8,10-11,15,17-18,24H,7,9,12-14H2,1-6H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3/t18-,24+;15-,18+;;/m00../s1/i;;;1D.

What are the key properties of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole?

3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 1265.65 g/mol, XLogP of 10.80, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 164985823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).