5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

C25H30N6OS — CID 23631091

About 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole

5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (PubChem CID 23631091) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
• PubChem CID: 23631091
• Molecular Formula: C25H30N6OS
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.22
• IUPAC Name: 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
• SMILES: Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1
• InChI: InChI=1S/C25H30N6OS/c1-18-16-22(28-32-18)21-8-7-19-9-13-31(14-10-20(19)17-21)12-5-15-33-25-27-26-24(30(25)3)23-6-4-11-29(23)2/h4,6-8,11,16-17H,5,9-10,12-15H2,1-3H3
• InChIKey: AZIHSCHAYYVWIY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 64.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

The IUPAC name of 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole (CID 23631091) is 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole.

What is the SMILES notation for 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

The canonical SMILES for 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccn4C)n2C)CC3)no1.

What is the InChIKey of 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

The InChIKey is AZIHSCHAYYVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-18-16-22(28-32-18)21-8-7-19-9-13-31(14-10-20(19)17-21)12-5-15-33-25-27-26-24(30(25)3)23-6-4-11-29(23)2/h4,6-8,11,16-17H,5,9-10,12-15H2,1-3H3.

What are the key properties of 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole?

5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole has a molecular weight of 462.62 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole is sourced from PubChem (CID 23631091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).