N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide

C22H26ClN3O3S — CID 43964795

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide (PubChem CID 43964795) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
• PubChem CID: 43964795
• Molecular Formula: C22H26ClN3O3S
• Molecular Weight: 447.99 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
• SMILES: CCOc1ccc(OCC(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C22H26ClN3O3S/c1-4-28-17-7-9-18(10-8-17)29-15-21(27)26(13-5-12-25(2)3)22-24-19-11-6-16(23)14-20(19)30-22/h6-11,14H,4-5,12-13,15H2,1-3H3
• InChIKey: BQVFYICSVLXHMJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.99
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide (CID 43964795) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide is CCOc1ccc(OCC(=O)N(CCCN(C)C)c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide?

The InChIKey is BQVFYICSVLXHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-4-28-17-7-9-18(10-8-17)29-15-21(27)26(13-5-12-25(2)3)22-24-19-11-6-16(23)14-20(19)30-22/h6-11,14H,4-5,12-13,15H2,1-3H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide has a molecular weight of 447.99 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide is sourced from PubChem (CID 43964795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).