N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide

C26H31N3O5S — CID 3243297

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide (PubChem CID 3243297) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
• PubChem CID: 3243297
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
• SMILES: COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCc4ccccc4C3)c(C)o2)c1
• InChI: InChI=1S/C26H31N3O5S/c1-19-24(28-26(34-19)21-9-5-10-23(15-21)33-2)17-35(31,32)18-25(30)27-12-6-13-29-14-11-20-7-3-4-8-22(20)16-29/h3-5,7-10,15H,6,11-14,16-18H2,1-2H3,(H,27,30)
• InChIKey: TZKYIVNWJLGCSI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide (CID 3243297) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CCc4ccccc4C3)c(C)o2)c1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?

The InChIKey is TZKYIVNWJLGCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-19-24(28-26(34-19)21-9-5-10-23(15-21)33-2)17-35(31,32)18-25(30)27-12-6-13-29-14-11-20-7-3-4-8-22(20)16-29/h3-5,7-10,15H,6,11-14,16-18H2,1-2H3,(H,27,30).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide is sourced from PubChem (CID 3243297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).