1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one

C33H34N6O2S — CID 6411324

About 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one

1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (PubChem CID 6411324) has the molecular formula C33H34N6O2S and a molecular weight of 578.74 g/mol. Its IUPAC name is 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 6411324
• Molecular Formula: C33H34N6O2S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.25
• IUPAC Name: 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)nc21
• InChI: InChI=1S/C33H34N6O2S/c1-23-11-6-7-14-26(23)22-39-28-16-9-8-15-27(28)30-31(39)34-33(36-35-30)42-20-10-17-29(40)37-18-19-38(24(2)21-37)32(41)25-12-4-3-5-13-25/h3-9,11-16,24H,10,17-22H2,1-2H3
• InChIKey: SSULAFHCKOZITA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
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 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (CID 6411324) is 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one is Cc1ccccc1Cn1c2ccccc2c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)nc21.

What is the InChIKey of 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?

The InChIKey is SSULAFHCKOZITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2S/c1-23-11-6-7-14-26(23)22-39-28-16-9-8-15-27(28)30-31(39)34-33(36-35-30)42-20-10-17-29(40)37-18-19-38(24(2)21-37)32(41)25-12-4-3-5-13-25/h3-9,11-16,24H,10,17-22H2,1-2H3.

What are the key properties of 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one?

1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one has a molecular weight of 578.74 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoyl-3-methylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 6411324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).