5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide

C42H55N5O2S — CID 42737842

About 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide (PubChem CID 42737842) has the molecular formula C42H55N5O2S and a molecular weight of 694.00 g/mol. Its IUPAC name is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide
• PubChem CID: 42737842
• Molecular Formula: C42H55N5O2S
• Molecular Weight: 694.00 g/mol
• Exact Mass: 693.41
• IUPAC Name: 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)CCCCSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C42H55N5O2S/c1-8-41(4,5)32-21-23-36(34(28-32)42(6,7)9-2)49-25-15-14-24-43-37(48)19-13-16-26-50-40-44-39-38(45-46-40)33-27-30(3)20-22-35(33)47(39)29-31-17-11-10-12-18-31/h10-12,17-18,20-23,27-28H,8-9,13-16,19,24-26,29H2,1-7H3,(H,43,48)
• InChIKey: RCNFQMAZPUGUNT-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.00
LogP ≤ 5	9.95
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 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide?

The IUPAC name of 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide (CID 42737842) is 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide.

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

The canonical SMILES for 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide is CCC(C)(C)c1ccc(OCCCCNC(=O)CCCCSc2nnc3c4cc(C)ccc4n(Cc4ccccc4)c3n2)c(C(C)(C)CC)c1.

What is the InChIKey of 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide?

The InChIKey is RCNFQMAZPUGUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O2S/c1-8-41(4,5)32-21-23-36(34(28-32)42(6,7)9-2)49-25-15-14-24-43-37(48)19-13-16-26-50-40-44-39-38(45-46-40)33-27-30(3)20-22-35(33)47(39)29-31-17-11-10-12-18-31/h10-12,17-18,20-23,27-28H,8-9,13-16,19,24-26,29H2,1-7H3,(H,43,48).

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

5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide has a molecular weight of 694.00 g/mol, XLogP of 9.95, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide is sourced from PubChem (CID 42737842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).