N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide

C28H23N3O2S — CID 118916626

About N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 118916626) has the molecular formula C28H23N3O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 118916626
• Molecular Formula: C28H23N3O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.15
• IUPAC Name: N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
• SMILES: COc1cccc(-c2ccc(CNC(=O)Cc3nc(-c4ccccc4)cs3)c3cnccc23)c1
• InChI: InChI=1S/C28H23N3O2S/c1-33-22-9-5-8-20(14-22)23-11-10-21(25-17-29-13-12-24(23)25)16-30-27(32)15-28-31-26(18-34-28)19-6-3-2-4-7-19/h2-14,17-18H,15-16H2,1H3,(H,30,32)
• InChIKey: PIIBTMDVBWWGFR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 118916626) is N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is COc1cccc(-c2ccc(CNC(=O)Cc3nc(-c4ccccc4)cs3)c3cnccc23)c1.

What is the InChIKey of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?

The InChIKey is PIIBTMDVBWWGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S/c1-33-22-9-5-8-20(14-22)23-11-10-21(25-17-29-13-12-24(23)25)16-30-27(32)15-28-31-26(18-34-28)19-6-3-2-4-7-19/h2-14,17-18H,15-16H2,1H3,(H,30,32).

What are the key properties of N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide?

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 118916626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).