N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline

C23H27N5OS — CID 6405990

About N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline

N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (PubChem CID 6405990) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
• PubChem CID: 6405990
• Molecular Formula: C23H27N5OS
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
• SMILES: CCCCCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C23H27N5OS/c1-4-5-8-15-30-23-25-22-20(26-27-23)18-9-6-7-10-19(18)24-21(29-22)16-11-13-17(14-12-16)28(2)3/h6-7,9-14,21,24H,4-5,8,15H2,1-3H3/t21-/m1/s1
• InChIKey: LBOBTPMMMSGYAO-OAQYLSRUSA-N
• XLogP: 5.39
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	5.39
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,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

The IUPAC name of N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (CID 6405990) is N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

The canonical SMILES for N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline is CCCCCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)Nc1ccccc1-2.

What is the InChIKey of N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

The InChIKey is LBOBTPMMMSGYAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-4-5-8-15-30-23-25-22-20(26-27-23)18-9-6-7-10-19(18)24-21(29-22)16-11-13-17(14-12-16)28(2)3/h6-7,9-14,21,24H,4-5,8,15H2,1-3H3/t21-/m1/s1.

What are the key properties of N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline?

N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline has a molecular weight of 421.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline is sourced from PubChem (CID 6405990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).