2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

C20H27N3O3S — CID 126465722

About 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide (PubChem CID 126465722) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• PubChem CID: 126465722
• Molecular Formula: C20H27N3O3S
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.18
• IUPAC Name: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• SMILES: COc1ccc2c(c1)OC(C)CN(CC(=O)NCCCc1scnc1C)C2
• InChI: InChI=1S/C20H27N3O3S/c1-14-10-23(11-16-6-7-17(25-3)9-18(16)26-14)12-20(24)21-8-4-5-19-15(2)22-13-27-19/h6-7,9,13-14H,4-5,8,10-12H2,1-3H3,(H,21,24)
• InChIKey: FLBARWCAYRBCIK-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide?

The IUPAC name of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide (CID 126465722) is 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide.

What is the SMILES notation for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide?

The canonical SMILES for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide is COc1ccc2c(c1)OC(C)CN(CC(=O)NCCCc1scnc1C)C2.

What is the InChIKey of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide?

The InChIKey is FLBARWCAYRBCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-10-23(11-16-6-7-17(25-3)9-18(16)26-14)12-20(24)21-8-4-5-19-15(2)22-13-27-19/h6-7,9,13-14H,4-5,8,10-12H2,1-3H3,(H,21,24).

What are the key properties of 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide?

2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide has a molecular weight of 389.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide is sourced from PubChem (CID 126465722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).