2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide

C₃₆H₄₂N₁₀O₄ — CID 154942356

About 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide

2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide (PubChem CID 154942356) has the molecular formula C₃₆H₄₂N₁₀O₄ and a molecular weight of 678.80 g/mol. Its IUPAC name is 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide
• PubChem CID: 154942356
• Molecular Formula: C₃₆H₄₂N₁₀O₄
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.34
• IUPAC Name: 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide
• SMILES: CCc1nc(C)oc1Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(Nc2oc(C)nc2CC)nc2cccc(CN3CCOCC3)c21
• InChI: InChI=1S/C36H42N10O4/c1-5-26-33(49-22(3)38-26)42-35-41-29-20-24(32(37)47)12-13-30(29)45(35)14-7-8-15-46-31-25(21-44-16-18-48-19-17-44)10-9-11-28(31)40-36(46)43-34-27(6-2)39-23(4)50-34/h7-13,20H,5-6,14-19,21H2,1-4H3,(H2,37,47)(H,40,43)(H,41,42)/b8-7+
• InChIKey: ULVXTRXRKYFYCD-BQYQJAHWSA-N
• XLogP: 5.78
• TPSA: 167.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide (CID 154942356) is 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide is CCc1nc(C)oc1Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(Nc2oc(C)nc2CC)nc2cccc(CN3CCOCC3)c21.

What is the InChIKey of 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

The InChIKey is ULVXTRXRKYFYCD-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H42N10O4/c1-5-26-33(49-22(3)38-26)42-35-41-29-20-24(32(37)47)12-13-30(29)45(35)14-7-8-15-46-31-25(21-44-16-18-48-19-17-44)10-9-11-28(31)40-36(46)43-34-27(6-2)39-23(4)50-34/h7-13,20H,5-6,14-19,21H2,1-4H3,(H2,37,47)(H,40,43)(H,41,42)/b8-7+.

What are the key properties of 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide?

2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide has a molecular weight of 678.80 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 154942356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154942356 — identifiers, structure, computed properties (public domain)

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