N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C41H51N13O5S2 — CID 166879308

About N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 166879308) has the molecular formula C41H51N13O5S2 and a molecular weight of 870.08 g/mol. Its IUPAC name is N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 166879308
• Molecular Formula: C41H51N13O5S2
• Molecular Weight: 870.08 g/mol
• Exact Mass: 869.36
• IUPAC Name: N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(NN)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(SC)c21
• InChI: InChI=1S/C41H51N13O5S2/c1-6-28-36(61-25(4)44-28)39(57)48-41-46-30-22-27(49-43)23-32(59-16-10-11-51-14-17-58-18-15-51)34(30)52(41)12-8-9-13-53-35-29(20-26(37(42)55)21-33(35)60-5)45-40(53)47-38(56)31-19-24(3)50-54(31)7-2/h8-9,19-23,49H,6-7,10-18,43H2,1-5H3,(H2,42,55)(H,45,47,56)(H,46,48,57)/b9-8+
• InChIKey: MNOXAAXXWLUKBB-CMDGGOBGSA-N
• XLogP: 5.21
• TPSA: 227.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 166879308) is N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(NN)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(SC)c21.

What is the InChIKey of N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is MNOXAAXXWLUKBB-CMDGGOBGSA-N. The full InChI is InChI=1S/C41H51N13O5S2/c1-6-28-36(61-25(4)44-28)39(57)48-41-46-30-22-27(49-43)23-32(59-16-10-11-51-14-17-58-18-15-51)34(30)52(41)12-8-9-13-53-35-29(20-26(37(42)55)21-33(35)60-5)45-40(53)47-38(56)31-19-24(3)50-54(31)7-2/h8-9,19-23,49H,6-7,10-18,43H2,1-5H3,(H2,42,55)(H,45,47,56)(H,46,48,57)/b9-8+.

What are the key properties of N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 870.08 g/mol, XLogP of 5.21, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-5-hydrazinyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166879308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).