N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide

C27H23N7OS — CID 25300696

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (PubChem CID 25300696) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
• PubChem CID: 25300696
• Molecular Formula: C27H23N7OS
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@@H](C)c4nc5ccccc5[nH]4)n23)cc1
• InChI: InChI=1S/C27H23N7OS/c1-16-11-13-18(14-12-16)25-31-20-8-4-3-7-19(20)26-32-33-27(34(25)26)36-15-23(35)28-17(2)24-29-21-9-5-6-10-22(21)30-24/h3-14,17H,15H2,1-2H3,(H,28,35)(H,29,30)/t17-/m0/s1
• InChIKey: YRKBGGLXACIJLZ-KRWDZBQOSA-N
• XLogP: 5.10
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (CID 25300696) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nc3ccccc3c3nnc(SCC(=O)N[C@@H](C)c4nc5ccccc5[nH]4)n23)cc1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?

The InChIKey is YRKBGGLXACIJLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-16-11-13-18(14-12-16)25-31-20-8-4-3-7-19(20)26-32-33-27(34(25)26)36-15-23(35)28-17(2)24-29-21-9-5-6-10-22(21)30-24/h3-14,17H,15H2,1-2H3,(H,28,35)(H,29,30)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide has a molecular weight of 493.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25300696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).