2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide

C33H27ClN6O3S — CID 5221079

About 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide (PubChem CID 5221079) has the molecular formula C33H27ClN6O3S and a molecular weight of 623.14 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
• PubChem CID: 5221079
• Molecular Formula: C33H27ClN6O3S
• Molecular Weight: 623.14 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2ccc(Cl)cc2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C33H27ClN6O3S/c1-43-26-17-15-25(16-18-26)35-33(42)32(23-11-13-24(34)14-12-23)39(19-30-36-28(21-44-30)22-7-3-2-4-8-22)31(41)20-40-29-10-6-5-9-27(29)37-38-40/h2-18,21,32H,19-20H2,1H3,(H,35,42)
• InChIKey: ZPVXZULXCMDBTK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.14
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide (CID 5221079) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(Cl)cc2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide?

The InChIKey is ZPVXZULXCMDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN6O3S/c1-43-26-17-15-25(16-18-26)35-33(42)32(23-11-13-24(34)14-12-23)39(19-30-36-28(21-44-30)22-7-3-2-4-8-22)31(41)20-40-29-10-6-5-9-27(29)37-38-40/h2-18,21,32H,19-20H2,1H3,(H,35,42).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 623.14 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5221079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).