N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide

C25H33N3O2S — CID 41099746

About N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide

N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41099746) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41099746
• Molecular Formula: C25H33N3O2S
• Molecular Weight: 439.63 g/mol
• Exact Mass: 439.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCN(CC)CCN(C(=O)Cc1ccc(C)cc1C)c1nc2c(OC)ccc(C)c2s1
• InChI: InChI=1S/C25H33N3O2S/c1-7-27(8-2)13-14-28(22(29)16-20-11-9-17(3)15-19(20)5)25-26-23-21(30-6)12-10-18(4)24(23)31-25/h9-12,15H,7-8,13-14,16H2,1-6H3
• InChIKey: ISKKEEDQSBWOFR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide (CID 41099746) is N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide is CCN(CC)CCN(C(=O)Cc1ccc(C)cc1C)c1nc2c(OC)ccc(C)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ISKKEEDQSBWOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-7-27(8-2)13-14-28(22(29)16-20-11-9-17(3)15-19(20)5)25-26-23-21(30-6)12-10-18(4)24(23)31-25/h9-12,15H,7-8,13-14,16H2,1-6H3.

What are the key properties of N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide?

N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 439.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41099746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).