2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C26H26N4O3S — CID 4884273

About 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 4884273) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• PubChem CID: 4884273
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
• SMILES: COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C26H26N4O3S/c1-15-5-11-21-24(13-15)34-26(30-21)18-6-8-19(9-7-18)29-25(32)16(2)27-22-14-20(28-17(3)31)10-12-23(22)33-4/h5-14,16,27H,1-4H3,(H,28,31)(H,29,32)
• InChIKey: ZLEKBBOBSLDPPV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The IUPAC name of 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 4884273) is 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

What is the SMILES notation for 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The canonical SMILES for 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is COc1ccc(NC(C)=O)cc1NC(C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

The InChIKey is ZLEKBBOBSLDPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-15-5-11-21-24(13-15)34-26(30-21)18-6-8-19(9-7-18)29-25(32)16(2)27-22-14-20(28-17(3)31)10-12-23(22)33-4/h5-14,16,27H,1-4H3,(H,28,31)(H,29,32).

What are the key properties of 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?

2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 474.59 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetamido-2-methoxyanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 4884273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).