2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide

C26H33N5O4Si — CID 155607715

About 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide

2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 155607715) has the molecular formula C26H33N5O4Si and a molecular weight of 507.67 g/mol. Its IUPAC name is 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 155607715
• Molecular Formula: C26H33N5O4Si
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide
• SMILES: CC(=O)c1ccc2nc(Nc3nc4cc(C(=O)NCCO[Si](C)(C)C(C)(C)C)ccc4n3C)oc2c1
• InChI: InChI=1S/C26H33N5O4Si/c1-16(32)17-8-10-19-22(15-17)35-25(29-19)30-24-28-20-14-18(9-11-21(20)31(24)5)23(33)27-12-13-34-36(6,7)26(2,3)4/h8-11,14-15H,12-13H2,1-7H3,(H,27,33)(H,28,29,30)
• InChIKey: IDLIEROUEUNPBS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 111.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide (CID 155607715) is 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide is CC(=O)c1ccc2nc(Nc3nc4cc(C(=O)NCCO[Si](C)(C)C(C)(C)C)ccc4n3C)oc2c1.

What is the InChIKey of 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is IDLIEROUEUNPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4Si/c1-16(32)17-8-10-19-22(15-17)35-25(29-19)30-24-28-20-14-18(9-11-21(20)31(24)5)23(33)27-12-13-34-36(6,7)26(2,3)4/h8-11,14-15H,12-13H2,1-7H3,(H,27,33)(H,28,29,30).

What are the key properties of 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide?

2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 507.67 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155607715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).