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

C₃₄H₄₀N₁₀O₄ — CID 154942657

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

2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide (PubChem CID 154942657) has the molecular formula C₃₄H₄₀N₁₀O₄ and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• PubChem CID: 154942657
• Molecular Formula: C₃₄H₄₀N₁₀O₄
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.32
• IUPAC Name: 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide
• SMILES: CCc1nc(C)oc1Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2ccccc21
• InChI: InChI=1S/C34H40N10O4/c1-5-24-32(48-22(4)36-24)40-34-38-26-19-23(31(35)46)20-28(47-17-11-16-45)30(26)43(34)15-10-9-14-42-27-13-8-7-12-25(27)37-33(42)39-29-18-21(3)41-44(29)6-2/h7-10,12-13,18-20,45H,5-6,11,14-17H2,1-4H3,(H2,35,46)(H,37,39)(H,38,40)/b10-9+
• InChIKey: XZBYPTWOHZLHTB-MDZDMXLPSA-N
• XLogP: 5.37
• TPSA: 176.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide?

The IUPAC name of 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide (CID 154942657) is 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide is CCc1nc(C)oc1Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2ccccc21.

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

The InChIKey is XZBYPTWOHZLHTB-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H40N10O4/c1-5-24-32(48-22(4)36-24)40-34-38-26-19-23(31(35)46)20-28(47-17-11-16-45)30(26)43(34)15-10-9-14-42-27-13-8-7-12-25(27)37-33(42)39-29-18-21(3)41-44(29)6-2/h7-10,12-13,18-20,45H,5-6,11,14-17H2,1-4H3,(H2,35,46)(H,37,39)(H,38,40)/b10-9+.

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

2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide has a molecular weight of 652.76 g/mol, XLogP of 5.37, 15 rotatable bonds, 4 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-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide is sourced from PubChem (CID 154942657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154942657 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.