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

C25H31N5OS — CID 6405984

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

N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (PubChem CID 6405984) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is N,N-diethyl-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-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
• PubChem CID: 6405984
• Molecular Formula: C25H31N5OS
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.22
• IUPAC Name: N,N-diethyl-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(CC)CC)cc1)Nc1ccccc1-2
• InChI: InChI=1S/C25H31N5OS/c1-4-7-10-17-32-25-27-24-22(28-29-25)20-11-8-9-12-21(20)26-23(31-24)18-13-15-19(16-14-18)30(5-2)6-3/h8-9,11-16,23,26H,4-7,10,17H2,1-3H3/t23-/m1/s1
• InChIKey: UOTONDINSBJZLF-HSZRJFAPSA-N
• XLogP: 6.17
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	6.17
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-diethyl-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-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline (CID 6405984) is N,N-diethyl-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-diethyl-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-diethyl-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(CC)CC)cc1)Nc1ccccc1-2.

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

The InChIKey is UOTONDINSBJZLF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-4-7-10-17-32-25-27-24-22(28-29-25)20-11-8-9-12-21(20)26-23(31-24)18-13-15-19(16-14-18)30(5-2)6-3/h8-9,11-16,23,26H,4-7,10,17H2,1-3H3/t23-/m1/s1.

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

N,N-diethyl-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 449.62 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-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 6405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).