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

C38H46FN5O2S — CID 42737614

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

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 42737614) has the molecular formula C38H46FN5O2S and a molecular weight of 655.88 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
• PubChem CID: 42737614
• Molecular Formula: C38H46FN5O2S
• Molecular Weight: 655.88 g/mol
• Exact Mass: 655.34
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nnc3c4ccccc4n(Cc4ccc(F)cc4)c3n2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C38H46FN5O2S/c1-7-37(3,4)27-17-20-32(30(23-27)38(5,6)8-2)46-22-12-11-21-40-33(45)25-47-36-41-35-34(42-43-36)29-13-9-10-14-31(29)44(35)24-26-15-18-28(39)19-16-26/h9-10,13-20,23H,7-8,11-12,21-22,24-25H2,1-6H3,(H,40,45)
• InChIKey: MLLQHJSBWNUGRS-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.88
LogP ≤ 5	8.61
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-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 42737614) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nnc3c4ccccc4n(Cc4ccc(F)cc4)c3n2)c(C(C)(C)CC)c1.

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

The InChIKey is MLLQHJSBWNUGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN5O2S/c1-7-37(3,4)27-17-20-32(30(23-27)38(5,6)8-2)46-22-12-11-21-40-33(45)25-47-36-41-35-34(42-43-36)29-13-9-10-14-31(29)44(35)24-26-15-18-28(39)19-16-26/h9-10,13-20,23H,7-8,11-12,21-22,24-25H2,1-6H3,(H,40,45).

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

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 655.88 g/mol, XLogP of 8.61, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42737614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).