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

C58H74FN11O9S2 — CID 165103789

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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (PubChem CID 165103789) has the molecular formula C58H74FN11O9S2 and a molecular weight of 1153.44 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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
• PubChem CID: 165103789
• Molecular Formula: C58H74FN11O9S2
• Molecular Weight: 1153.44 g/mol
• Exact Mass: 1152.52
• 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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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(C4CCN(C)CC4)nc3c2)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.[2H]CF
• InChI: InChI=1S/C28H34N6O4S.C19H27N3S.C10H10N2O5.CH3F/c1-16-4-6-22(18-5-7-23-21(12-18)32-27(39-23)17-8-10-33(2)11-9-17)34(15-16)28(37)25(36)31-19-13-20(24(29)35)26(38-3)30-14-19;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;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2/h5,7,12-14,16-17,22H,4,6,8-11,15H2,1-3H3,(H2,29,35)(H,31,36);4,6,11,13-14,16,20H,3,5,7-10,12H2,1-2H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3/t16-,22+;13-,16+;;/m00../s1/i;;;1D
• InChIKey: YUHMNOOVBBPUPR-XMMZVMPNSA-N
• XLogP: 7.68
• TPSA: 278.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.44
LogP ≤ 5	7.68
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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole (CID 165103789) 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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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(C4CCN(C)CC4)nc3c2)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole?

The InChIKey is YUHMNOOVBBPUPR-XMMZVMPNSA-N. The full InChI is InChI=1S/C28H34N6O4S.C19H27N3S.C10H10N2O5.CH3F/c1-16-4-6-22(18-5-7-23-21(12-18)32-27(39-23)17-8-10-33(2)11-9-17)34(15-16)28(37)25(36)31-19-13-20(24(29)35)26(38-3)30-14-19;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;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2/h5,7,12-14,16-17,22H,4,6,8-11,15H2,1-3H3,(H2,29,35)(H,31,36);4,6,11,13-14,16,20H,3,5,7-10,12H2,1-2H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3/t16-,22+;13-,16+;;/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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole has a molecular weight of 1153.44 g/mol, XLogP of 7.68, 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-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;2-(1-methylpiperidin-4-yl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 165103789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).