N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

C29H24N4O4S — CID 23826310

About N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide

N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (PubChem CID 23826310) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
• PubChem CID: 23826310
• Molecular Formula: C29H24N4O4S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.15
• IUPAC Name: N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C29H24N4O4S/c1-37-27-14-8-7-13-26(27)32-25-16-15-22(33(35)36)18-24(25)31-29(32)38-19-28(34)30-23-12-6-5-11-21(23)17-20-9-3-2-4-10-20/h2-16,18H,17,19H2,1H3,(H,30,34)
• InChIKey: IMUBUGZTWGKJQU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide (CID 23826310) is N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is COc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?

The InChIKey is IMUBUGZTWGKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-37-27-14-8-7-13-26(27)32-25-16-15-22(33(35)36)18-24(25)31-29(32)38-19-28(34)30-23-12-6-5-11-21(23)17-20-9-3-2-4-10-20/h2-16,18H,17,19H2,1H3,(H,30,34).

What are the key properties of N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide?

N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 524.60 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 23826310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).