N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide

C37H37N5OS — CID 42738861

About N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide

N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (PubChem CID 42738861) has the molecular formula C37H37N5OS and a molecular weight of 599.80 g/mol. Its IUPAC name is N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
• PubChem CID: 42738861
• Molecular Formula: C37H37N5OS
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.27
• IUPAC Name: N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
• SMILES: Cc1ccc(Cn2c3ccc(C)cc3c3nnc(SCCCCC(=O)NC(Cc4ccccc4)c4ccccc4)nc32)cc1
• InChI: InChI=1S/C37H37N5OS/c1-26-16-19-29(20-17-26)25-42-33-21-18-27(2)23-31(33)35-36(42)39-37(41-40-35)44-22-10-9-15-34(43)38-32(30-13-7-4-8-14-30)24-28-11-5-3-6-12-28/h3-8,11-14,16-21,23,32H,9-10,15,22,24-25H2,1-2H3,(H,38,43)
• InChIKey: MGWMCLLNVQKFDG-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	8.01
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 N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide (CID 42738861) is N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The canonical SMILES for N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is Cc1ccc(Cn2c3ccc(C)cc3c3nnc(SCCCCC(=O)NC(Cc4ccccc4)c4ccccc4)nc32)cc1.

What is the InChIKey of N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

The InChIKey is MGWMCLLNVQKFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5OS/c1-26-16-19-29(20-17-26)25-42-33-21-18-27(2)23-31(33)35-36(42)39-37(41-40-35)44-22-10-9-15-34(43)38-32(30-13-7-4-8-14-30)24-28-11-5-3-6-12-28/h3-8,11-14,16-21,23,32H,9-10,15,22,24-25H2,1-2H3,(H,38,43).

What are the key properties of N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide?

N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide has a molecular weight of 599.80 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42738861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).