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

C22H24N6O4S — CID 164751329

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

5-[[2-[(2R,5S)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (PubChem CID 164751329) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-[[2-[(2R,5S)-2-(2-amino-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-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
• PubChem CID: 164751329
• Molecular Formula: C22H24N6O4S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.16
• IUPAC Name: 5-[[2-[(2R,5S)-2-(2-amino-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(N)nc3c2)cc1C(N)=O
• InChI: InChI=1S/C22H24N6O4S/c1-11-3-5-16(12-4-6-17-15(7-12)27-22(24)33-17)28(10-11)21(31)19(30)26-13-8-14(18(23)29)20(32-2)25-9-13/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,23,29)(H2,24,27)(H,26,30)/t11-,16+/m0/s1
• InChIKey: ODSJSGUFTURIIJ-MEDUHNTESA-N
• XLogP: 2.32
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
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-amino-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-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide (CID 164751329) is 5-[[2-[(2R,5S)-2-(2-amino-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-amino-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-amino-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(N)nc3c2)cc1C(N)=O.

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

The InChIKey is ODSJSGUFTURIIJ-MEDUHNTESA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-11-3-5-16(12-4-6-17-15(7-12)27-22(24)33-17)28(10-11)21(31)19(30)26-13-8-14(18(23)29)20(32-2)25-9-13/h4,6-9,11,16H,3,5,10H2,1-2H3,(H2,23,29)(H2,24,27)(H,26,30)/t11-,16+/m0/s1.

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

5-[[2-[(2R,5S)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(2R,5S)-2-(2-amino-1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 164751329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).