2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide

C24H30N4O4S — CID 5192645

About 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide (PubChem CID 5192645) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
• PubChem CID: 5192645
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
• SMILES: COc1ccccc1-n1c(SCC(=O)N(CC(C)C)CC(C)C)nc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C24H30N4O4S/c1-16(2)13-26(14-17(3)4)23(29)15-33-24-25-19-12-18(28(30)31)10-11-20(19)27(24)21-8-6-7-9-22(21)32-5/h6-12,16-17H,13-15H2,1-5H3
• InChIKey: SEOVSBRNKNUZAM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 90.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
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 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide?

The IUPAC name of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide (CID 5192645) is 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide?

The canonical SMILES for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide is COc1ccccc1-n1c(SCC(=O)N(CC(C)C)CC(C)C)nc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide?

The InChIKey is SEOVSBRNKNUZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-16(2)13-26(14-17(3)4)23(29)15-33-24-25-19-12-18(28(30)31)10-11-20(19)27(24)21-8-6-7-9-22(21)32-5/h6-12,16-17H,13-15H2,1-5H3.

What are the key properties of 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide?

2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 470.60 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 5192645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).