S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine

C18H22N6OS — CID 163781496

About S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine

S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine (PubChem CID 163781496) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine
• PubChem CID: 163781496
• Molecular Formula: C18H22N6OS
• Molecular Weight: 370.48 g/mol
• Exact Mass: 370.16
• IUPAC Name: S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine
• SMILES: CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(CCSN)cc1OCC2
• InChI: InChI=1S/C18H22N6OS/c1-12(2)24-18(20-11-21-24)15-10-23-6-7-25-16-9-13(5-8-26-19)3-4-14(16)17(23)22-15/h3-4,9-12H,5-8,19H2,1-2H3
• InChIKey: MOYJCAQLXYGQDN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine?

The IUPAC name of S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine (CID 163781496) is S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine.

What is the SMILES notation for S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine?

The canonical SMILES for S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine is CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(CCSN)cc1OCC2.

What is the InChIKey of S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine?

The InChIKey is MOYJCAQLXYGQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-12(2)24-18(20-11-21-24)15-10-23-6-7-25-16-9-13(5-8-26-19)3-4-14(16)17(23)22-15/h3-4,9-12H,5-8,19H2,1-2H3.

What are the key properties of S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine?

S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine has a molecular weight of 370.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]ethyl]thiohydroxylamine is sourced from PubChem (CID 163781496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).