2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide

C25H31N3O3S — CID 29070199

About 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide

2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 29070199) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 29070199
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: COc1ccc2sc(N(CCCN3CCOCC3)C(=O)Cc3ccc(C)cc3C)nc2c1
• InChI: InChI=1S/C25H31N3O3S/c1-18-5-6-20(19(2)15-18)16-24(29)28(10-4-9-27-11-13-31-14-12-27)25-26-22-17-21(30-3)7-8-23(22)32-25/h5-8,15,17H,4,9-14,16H2,1-3H3
• InChIKey: RFDIMZKGQPANOV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 29070199) is 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)Cc3ccc(C)cc3C)nc2c1.

What is the InChIKey of 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is RFDIMZKGQPANOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18-5-6-20(19(2)15-18)16-24(29)28(10-4-9-27-11-13-31-14-12-27)25-26-22-17-21(30-3)7-8-23(22)32-25/h5-8,15,17H,4,9-14,16H2,1-3H3.

What are the key properties of 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide?

2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 453.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylphenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 29070199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).