N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide

C26H23N3O3S — CID 4583159

About N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (PubChem CID 4583159) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
• PubChem CID: 4583159
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide
• SMILES: Cc1ccccc1CN1CCc2c(OCC(=O)Nc3nc4ccccc4s3)cccc2C1=O
• InChI: InChI=1S/C26H23N3O3S/c1-17-7-2-3-8-18(17)15-29-14-13-19-20(25(29)31)9-6-11-22(19)32-16-24(30)28-26-27-21-10-4-5-12-23(21)33-26/h2-12H,13-16H2,1H3,(H,27,28,30)
• InChIKey: PYAKPAGDHDCQBV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide (CID 4583159) is N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is Cc1ccccc1CN1CCc2c(OCC(=O)Nc3nc4ccccc4s3)cccc2C1=O.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?

The InChIKey is PYAKPAGDHDCQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-17-7-2-3-8-18(17)15-29-14-13-19-20(25(29)31)9-6-11-22(19)32-16-24(30)28-26-27-21-10-4-5-12-23(21)33-26/h2-12H,13-16H2,1H3,(H,27,28,30).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide has a molecular weight of 457.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[2-[(2-methylphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]acetamide is sourced from PubChem (CID 4583159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).