N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

C22H21BrN4O4S — CID 43998187

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 43998187) has the molecular formula C22H21BrN4O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• PubChem CID: 43998187
• Molecular Formula: C22H21BrN4O4S
• Molecular Weight: 517.41 g/mol
• Exact Mass: 516.05
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• SMILES: O=C(Cn1c(=O)oc2ccccc21)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C22H21BrN4O4S/c23-15-5-6-16-19(13-15)32-21(24-16)26(8-7-25-9-11-30-12-10-25)20(28)14-27-17-3-1-2-4-18(17)31-22(27)29/h1-6,13H,7-12,14H2
• InChIKey: YPGPZHHMXKUYOT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 80.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 43998187) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is O=C(Cn1c(=O)oc2ccccc21)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

The InChIKey is YPGPZHHMXKUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4S/c23-15-5-6-16-19(13-15)32-21(24-16)26(8-7-25-9-11-30-12-10-25)20(28)14-27-17-3-1-2-4-18(17)31-22(27)29/h1-6,13H,7-12,14H2.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 517.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 43998187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).