2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide

C29H38N6O5S — CID 169112451

About 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 169112451) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 169112451
• Molecular Formula: C29H38N6O5S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.26
• IUPAC Name: 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: COC1CN(C)CC[C@@H]1c1nc2ccccc2s1.COc1ncc(NC(=O)C(=O)N2CCCC(C)C2)cc1C(N)=O
• InChI: InChI=1S/C15H20N4O4.C14H18N2OS/c1-9-4-3-5-19(8-9)15(22)13(21)18-10-6-11(12(16)20)14(23-2)17-7-10;1-16-8-7-10(12(9-16)17-2)14-15-11-5-3-4-6-13(11)18-14/h6-7,9H,3-5,8H2,1-2H3,(H2,16,20)(H,18,21);3-6,10,12H,7-9H2,1-2H3/t;10-,12?/m.0/s1
• InChIKey: HLWCSQCRKISIEZ-XPURJLDSSA-N
• XLogP: 3.12
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 169112451) is 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide is COC1CN(C)CC[C@@H]1c1nc2ccccc2s1.COc1ncc(NC(=O)C(=O)N2CCCC(C)C2)cc1C(N)=O.

What is the InChIKey of 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide?

The InChIKey is HLWCSQCRKISIEZ-XPURJLDSSA-N. The full InChI is InChI=1S/C15H20N4O4.C14H18N2OS/c1-9-4-3-5-19(8-9)15(22)13(21)18-10-6-11(12(16)20)14(23-2)17-7-10;1-16-8-7-10(12(9-16)17-2)14-15-11-5-3-4-6-13(11)18-14/h6-7,9H,3-5,8H2,1-2H3,(H2,16,20)(H,18,21);3-6,10,12H,7-9H2,1-2H3/t;10-,12?/m.0/s1.

What are the key properties of 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide?

2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-methoxy-1-methylpiperidin-4-yl]-1,3-benzothiazole;2-methoxy-5-[[2-(3-methylpiperidin-1-yl)-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 169112451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).