N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide

C20H22BrN3O3S — CID 43960686

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide (PubChem CID 43960686) has the molecular formula C20H22BrN3O3S and a molecular weight of 464.39 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide
• PubChem CID: 43960686
• Molecular Formula: C20H22BrN3O3S
• Molecular Weight: 464.39 g/mol
• Exact Mass: 463.06
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide
• SMILES: COc1cccc(OCC(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)c1
• InChI: InChI=1S/C20H22BrN3O3S/c1-23(2)9-10-24(20-22-17-8-7-14(21)11-18(17)28-20)19(25)13-27-16-6-4-5-15(12-16)26-3/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: QWIZQBSNORTBMG-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.39
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide (CID 43960686) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)c1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide?

The InChIKey is QWIZQBSNORTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3S/c1-23(2)9-10-24(20-22-17-8-7-14(21)11-18(17)28-20)19(25)13-27-16-6-4-5-15(12-16)26-3/h4-8,11-12H,9-10,13H2,1-3H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide has a molecular weight of 464.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 43960686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).