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

C29H36N6O5S — CID 169112609

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

2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 169112609) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• PubChem CID: 169112609
• Molecular Formula: C29H36N6O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
• SMILES: COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4OC)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C29H36N6O5S/c1-16-5-7-22(35(14-16)29(38)26(37)32-18-12-20(25(30)36)27(40-4)31-13-18)17-6-8-24-21(11-17)33-28(41-24)19-9-10-34(2)15-23(19)39-3/h6,8,11-13,16,19,22-23H,5,7,9-10,14-15H2,1-4H3,(H2,30,36)(H,32,37)/t16-,19?,22+,23?/m0/s1
• InChIKey: QIJCBXWMSOSFBV-ATOJFOHFSA-N
• XLogP: 3.17
• TPSA: 139.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	3.17
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-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?

The IUPAC name of 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 169112609) is 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4OC)nc3c2)cc1C(N)=O.

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

The InChIKey is QIJCBXWMSOSFBV-ATOJFOHFSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-16-5-7-22(35(14-16)29(38)26(37)32-18-12-20(25(30)36)27(40-4)31-13-18)17-6-8-24-21(11-17)33-28(41-24)19-9-10-34(2)15-23(19)39-3/h6,8,11-13,16,19,22-23H,5,7,9-10,14-15H2,1-4H3,(H2,30,36)(H,32,37)/t16-,19?,22+,23?/m0/s1.

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

2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 580.71 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[[2-[(2R,5S)-2-[2-(3-methoxy-1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 169112609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).