3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone

C26H26N2OS — CID 20876303

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone (PubChem CID 20876303) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone
• PubChem CID: 20876303
• Molecular Formula: C26H26N2OS
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.18
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone
• SMILES: Cc1ccc(CN2CCSc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1
• InChI: InChI=1S/C26H26N2OS/c1-19-6-8-20(9-7-19)17-27-14-15-30-25-11-10-22(16-24(25)27)26(29)28-13-12-21-4-2-3-5-23(21)18-28/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: MZAWXOVFGGUDIS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone (CID 20876303) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone is Cc1ccc(CN2CCSc3ccc(C(=O)N4CCc5ccccc5C4)cc32)cc1.

What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone?

The InChIKey is MZAWXOVFGGUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-19-6-8-20(9-7-19)17-27-14-15-30-25-11-10-22(16-24(25)27)26(29)28-13-12-21-4-2-3-5-23(21)18-28/h2-11,16H,12-15,17-18H2,1H3.

What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone?

3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone has a molecular weight of 414.57 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]methanone is sourced from PubChem (CID 20876303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).