N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide

C27H33N5O4S — CID 10311603

About N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide (PubChem CID 10311603) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide
• PubChem CID: 10311603
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide
• SMILES: COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(CN(C)C(=O)CN4CCCC4)cc3)nc12
• InChI: InChI=1S/C27H33N5O4S/c1-30(23(33)18-31-11-3-4-12-31)17-19-5-7-20(8-6-19)26(34)29-27-28-24-22(35-2)10-9-21(25(24)37-27)32-13-15-36-16-14-32/h5-10H,3-4,11-18H2,1-2H3,(H,28,29,34)
• InChIKey: YLFWDYHFTRQZNJ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide?

The IUPAC name of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide (CID 10311603) is N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide.

What is the SMILES notation for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide?

The canonical SMILES for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide is COc1ccc(N2CCOCC2)c2sc(NC(=O)c3ccc(CN(C)C(=O)CN4CCCC4)cc3)nc12.

What is the InChIKey of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide?

The InChIKey is YLFWDYHFTRQZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4S/c1-30(23(33)18-31-11-3-4-12-31)17-19-5-7-20(8-6-19)26(34)29-27-28-24-22(35-2)10-9-21(25(24)37-27)32-13-15-36-16-14-32/h5-10H,3-4,11-18H2,1-2H3,(H,28,29,34).

What are the key properties of N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide?

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide has a molecular weight of 523.66 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-[[methyl-(2-pyrrolidin-1-ylacetyl)amino]methyl]benzamide is sourced from PubChem (CID 10311603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).