3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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

C58H74FN11O7S2 — CID 165022414

About 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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 165022414) has the molecular formula C58H74FN11O7S2 and a molecular weight of 1121.44 g/mol. Its IUPAC name is 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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: 165022414
• Molecular Formula: C58H74FN11O7S2
• Molecular Weight: 1121.44 g/mol
• Exact Mass: 1120.53
• IUPAC Name: 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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: C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.Cc1ncc(CC(=O)C(=O)O)cc1C(N)=O.Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(N)=O.[2H]CF
• InChI: InChI=1S/C28H34N6O3S.C19H27N3S.C10H10N2O4.CH3F/c1-16-4-6-23(19-5-7-24-22(12-19)32-27(38-24)18-8-10-33(3)11-9-18)34(15-16)28(37)26(36)31-20-13-21(25(29)35)17(2)30-14-20;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;1-5-7(9(11)14)2-6(4-12-5)3-8(13)10(15)16;1-2/h5,7,12-14,16,18,23H,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-,23+;13-,16+;;/m00../s1/i;;;1D
• InChIKey: LJDJJVSVMZZMMC-VZNUMHBZSA-N
• XLogP: 8.28
• TPSA: 260.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.44
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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 165022414) is 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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 C[C@H]1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.Cc1ncc(CC(=O)C(=O)O)cc1C(N)=O.Cc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cc1C(N)=O.[2H]CF.

What is the InChIKey of 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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 LJDJJVSVMZZMMC-VZNUMHBZSA-N. The full InChI is InChI=1S/C28H34N6O3S.C19H27N3S.C10H10N2O4.CH3F/c1-16-4-6-23(19-5-7-24-22(12-19)32-27(38-24)18-8-10-33(3)11-9-18)34(15-16)28(37)26(36)31-20-13-21(25(29)35)17(2)30-14-20;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;1-5-7(9(11)14)2-6(4-12-5)3-8(13)10(15)16;1-2/h5,7,12-14,16,18,23H,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-,23+;13-,16+;;/m00../s1/i;;;1D.

What are the key properties of 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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 1121.44 g/mol, XLogP of 8.28, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-carbamoyl-6-methyl-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;2-methyl-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 165022414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).