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

C60H82FN11O9S2 — CID 165000221

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

3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole (PubChem CID 165000221) has the molecular formula C60H82FN11O9S2 and a molecular weight of 1185.52 g/mol. Its IUPAC name is 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
• PubChem CID: 165000221
• Molecular Formula: C60H82FN11O9S2
• Molecular Weight: 1185.52 g/mol
• Exact Mass: 1184.58
• IUPAC Name: 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
• SMILES: C.C.COc1ncc(CC(=O)C(=O)O)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CCN4CCCC4)nc3c2)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(CCN4CCCC4)nc3c2)NC1.[2H]CF
• InChI: InChI=1S/C28H34N6O4S.C19H27N3S.C10H10N2O5.CH3F.2CH4/c1-17-5-7-22(18-6-8-23-21(13-18)32-24(39-23)9-12-33-10-3-4-11-33)34(16-17)28(37)26(36)31-19-14-20(25(29)35)27(38-2)30-15-19;1-14-4-6-16(20-13-14)15-5-7-18-17(12-15)21-19(23-18)8-11-22-9-2-3-10-22;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2;;/h6,8,13-15,17,22H,3-5,7,9-12,16H2,1-2H3,(H2,29,35)(H,31,36);5,7,12,14,16,20H,2-4,6,8-11,13H2,1H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3;2*1H4/t17-,22+;14-,16+;;;;/m00..../s1/i;;;1D
• InChIKey: IDLGSBWXECSOLL-YRAZXTMSSA-N
• XLogP: 8.61
• TPSA: 278.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.52
LogP ≤ 5	8.61
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;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole?

The IUPAC name of 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole (CID 165000221) is 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole.

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

The canonical SMILES for 3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole is C.C.COc1ncc(CC(=O)C(=O)O)cc1C(N)=O.COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CCN4CCCC4)nc3c2)cc1C(N)=O.C[C@H]1CC[C@H](c2ccc3sc(CCN4CCCC4)nc3c2)NC1.[2H]CF.

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

The InChIKey is IDLGSBWXECSOLL-YRAZXTMSSA-N. The full InChI is InChI=1S/C28H34N6O4S.C19H27N3S.C10H10N2O5.CH3F.2CH4/c1-17-5-7-22(18-6-8-23-21(13-18)32-24(39-23)9-12-33-10-3-4-11-33)34(16-17)28(37)26(36)31-19-14-20(25(29)35)27(38-2)30-15-19;1-14-4-6-16(20-13-14)15-5-7-18-17(12-15)21-19(23-18)8-11-22-9-2-3-10-22;1-17-9-6(8(11)14)2-5(4-12-9)3-7(13)10(15)16;1-2;;/h6,8,13-15,17,22H,3-5,7,9-12,16H2,1-2H3,(H2,29,35)(H,31,36);5,7,12,14,16,20H,2-4,6,8-11,13H2,1H3;2,4H,3H2,1H3,(H2,11,14)(H,15,16);1H3;2*1H4/t17-,22+;14-,16+;;;;/m00..../s1/i;;;1D;;.

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

3-(5-carbamoyl-6-methoxy-3-pyridinyl)-2-oxopropanoic acid;deuterio(fluoro)methane;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole has a molecular weight of 1185.52 g/mol, XLogP of 8.61, 16 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;methane;2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide;5-[(2R,5S)-5-methylpiperidin-2-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole is sourced from PubChem (CID 165000221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).