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

C29H36N6O4S — CID 164750789

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

5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 164750789) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• PubChem CID: 164750789
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc([C@H]4CCN(C)C[C@@H]4C)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C29H36N6O4S/c1-16-5-7-23(18-6-8-24-22(11-18)33-28(40-24)20-9-10-34(3)15-17(20)2)35(14-16)29(38)26(37)32-19-12-21(25(30)36)27(39-4)31-13-19/h6,8,11-13,16-17,20,23H,5,7,9-10,14-15H2,1-4H3,(H2,30,36)(H,32,37)/t16-,17-,20-,23+/m0/s1
• InChIKey: YOTWRUUOMVQFNG-DOAHWQAKSA-N
• XLogP: 3.79
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (CID 164750789) is 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide.

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

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

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

The InChIKey is YOTWRUUOMVQFNG-DOAHWQAKSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-16-5-7-23(18-6-8-24-22(11-18)33-28(40-24)20-9-10-34(3)15-17(20)2)35(14-16)29(38)26(37)32-19-12-21(25(30)36)27(39-4)31-13-19/h6,8,11-13,16-17,20,23H,5,7,9-10,14-15H2,1-4H3,(H2,30,36)(H,32,37)/t16-,17-,20-,23+/m0/s1.

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

5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2R,5S)-2-[2-[(3R,4S)-1,3-dimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 164750789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).