4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C23H27N7O5 — CID 51997522

About 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 51997522) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 51997522
• Molecular Formula: C23H27N7O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.21
• IUPAC Name: 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNCCNC(=O)c4nonc4N)cc3)ccc21
• InChI: InChI=1S/C23H27N7O5/c1-29-17-8-5-15(11-18(17)30(2)23(29)33)19(31)13-34-16-6-3-14(4-7-16)12-25-9-10-26-22(32)20-21(24)28-35-27-20/h3-8,11,19,25,31H,9-10,12-13H2,1-2H3,(H2,24,28)(H,26,32)/t19-/m1/s1
• InChIKey: CHXIZKHECNGATJ-LJQANCHMSA-N
• XLogP: 0.47
• TPSA: 162.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 51997522) is 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNCCNC(=O)c4nonc4N)cc3)ccc21.

What is the InChIKey of 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is CHXIZKHECNGATJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-29-17-8-5-15(11-18(17)30(2)23(29)33)19(31)13-34-16-6-3-14(4-7-16)12-25-9-10-26-22(32)20-21(24)28-35-27-20/h3-8,11,19,25,31H,9-10,12-13H2,1-2H3,(H2,24,28)(H,26,32)/t19-/m1/s1.

What are the key properties of 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 0.47, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[4-[(2S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 51997522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).