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

C22H26BrN3O2S — CID 43961435

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide (PubChem CID 43961435) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 43961435
• Molecular Formula: C22H26BrN3O2S
• Molecular Weight: 476.44 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide
• SMILES: CCN(CC)CCN(C(=O)COc1cccc(C)c1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H26BrN3O2S/c1-4-25(5-2)11-12-26(21(27)15-28-18-8-6-7-16(3)13-18)22-24-19-10-9-17(23)14-20(19)29-22/h6-10,13-14H,4-5,11-12,15H2,1-3H3
• InChIKey: ZDWPOZPEGBVALC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide (CID 43961435) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide is CCN(CC)CCN(C(=O)COc1cccc(C)c1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is ZDWPOZPEGBVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S/c1-4-25(5-2)11-12-26(21(27)15-28-18-8-6-7-16(3)13-18)22-24-19-10-9-17(23)14-20(19)29-22/h6-10,13-14H,4-5,11-12,15H2,1-3H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 476.44 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 43961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).