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

C38H38N6OS — CID 42658465

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

1-(4-benzhydrylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (PubChem CID 42658465) has the molecular formula C38H38N6OS and a molecular weight of 626.83 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-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-benzhydrylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42658465
• Molecular Formula: C38H38N6OS
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.28
• IUPAC Name: 1-(4-benzhydrylpiperazin-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(c4ccccc4)c4ccccc4)CC3)nc21
• InChI: InChI=1S/C38H38N6OS/c1-28-13-8-9-18-31(28)27-44-33-20-11-10-19-32(33)35-37(44)39-38(41-40-35)46-26-12-21-34(45)42-22-24-43(25-23-42)36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,13-20,36H,12,21-27H2,1H3
• InChIKey: RPWPWCVEQPEMDV-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	7.14
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-benzhydrylpiperazin-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-benzhydrylpiperazin-1-yl)-4-[[5-[(2-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one (CID 42658465) is 1-(4-benzhydrylpiperazin-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-benzhydrylpiperazin-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-benzhydrylpiperazin-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(c4ccccc4)c4ccccc4)CC3)nc21.

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

The InChIKey is RPWPWCVEQPEMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6OS/c1-28-13-8-9-18-31(28)27-44-33-20-11-10-19-32(33)35-37(44)39-38(41-40-35)46-26-12-21-34(45)42-22-24-43(25-23-42)36(29-14-4-2-5-15-29)30-16-6-3-7-17-30/h2-11,13-20,36H,12,21-27H2,1H3.

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

1-(4-benzhydrylpiperazin-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 626.83 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-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 42658465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).