N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

C27H21BrFN7OS — CID 4106445

About N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 4106445) has the molecular formula C27H21BrFN7OS and a molecular weight of 590.48 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
• PubChem CID: 4106445
• Molecular Formula: C27H21BrFN7OS
• Molecular Weight: 590.48 g/mol
• Exact Mass: 589.07
• IUPAC Name: N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
• SMILES: Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(Br)cc3F)n2n1
• InChI: InChI=1S/C27H21BrFN7OS/c1-16-30-22-8-4-5-9-23(22)35(16)13-12-24-33-26-18-6-2-3-7-20(18)32-27(36(26)34-24)38-15-25(37)31-21-11-10-17(28)14-19(21)29/h2-11,14H,12-13,15H2,1H3,(H,31,37)
• InChIKey: IBWPRHQZWKAIEV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (CID 4106445) is N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(Br)cc3F)n2n1.

What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The InChIKey is IBWPRHQZWKAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrFN7OS/c1-16-30-22-8-4-5-9-23(22)35(16)13-12-24-33-26-18-6-2-3-7-20(18)32-27(36(26)34-24)38-15-25(37)31-21-11-10-17(28)14-19(21)29/h2-11,14H,12-13,15H2,1H3,(H,31,37).

What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 590.48 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-fluorophenyl)-2-[[2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 4106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).