N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C23H22N6O3S — CID 55447598

About N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 55447598) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
• PubChem CID: 55447598
• Molecular Formula: C23H22N6O3S
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
• SMILES: CC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCn3nnc4ccccc4c3=O)n2)cc1
• InChI: InChI=1S/C23H22N6O3S/c1-14(24-15(2)30)16-7-9-17(10-8-16)20-13-33-23(25-20)26-21(31)11-12-29-22(32)18-5-3-4-6-19(18)27-28-29/h3-10,13-14H,11-12H2,1-2H3,(H,24,30)(H,25,26,31)
• InChIKey: ZZLRWKAXSUFFPO-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The IUPAC name of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 55447598) is N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

What is the SMILES notation for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The canonical SMILES for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CC(=O)NC(C)c1ccc(-c2csc(NC(=O)CCn3nnc4ccccc4c3=O)n2)cc1.

What is the InChIKey of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

The InChIKey is ZZLRWKAXSUFFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-14(24-15(2)30)16-7-9-17(10-8-16)20-13-33-23(25-20)26-21(31)11-12-29-22(32)18-5-3-4-6-19(18)27-28-29/h3-10,13-14H,11-12H2,1-2H3,(H,24,30)(H,25,26,31).

What are the key properties of N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?

N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 462.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 55447598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).