2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide

C23H29N5O4S — CID 10217318

About 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide

2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide (PubChem CID 10217318) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
• PubChem CID: 10217318
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
• SMILES: CCOCCNCc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccn1
• InChI: InChI=1S/C23H29N5O4S/c1-3-31-11-8-24-15-17-14-16(6-7-25-17)22(29)27-23-26-20-19(30-2)5-4-18(21(20)33-23)28-9-12-32-13-10-28/h4-7,14,24H,3,8-13,15H2,1-2H3,(H,26,27,29)
• InChIKey: VEILEBRJPHQWOB-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?

The IUPAC name of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide (CID 10217318) is 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?

The canonical SMILES for 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide is CCOCCNCc1cc(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)ccn1.

What is the InChIKey of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?

The InChIKey is VEILEBRJPHQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-3-31-11-8-24-15-17-14-16(6-7-25-17)22(29)27-23-26-20-19(30-2)5-4-18(21(20)33-23)28-9-12-32-13-10-28/h4-7,14,24H,3,8-13,15H2,1-2H3,(H,26,27,29).

What are the key properties of 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide?

2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxyethylamino)methyl]-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 10217318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).