N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C45H54N12O6S — CID 155041305

About N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 155041305) has the molecular formula C45H54N12O6S and a molecular weight of 891.07 g/mol. Its IUPAC name is N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 155041305
• Molecular Formula: C45H54N12O6S
• Molecular Weight: 891.07 g/mol
• Exact Mass: 890.40
• IUPAC Name: N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C4CC4)CC3)c21
• InChI: InChI=1S/C45H54N12O6S/c1-6-32-40(64-28(4)47-32)43(61)51-45-48-33-22-29(26-58)23-36(62-5)38(33)55(45)14-8-9-15-56-39-34(49-44(56)50-42(60)35-21-27(3)52-57(35)7-2)24-30(41(46)59)25-37(39)63-20-10-13-53-16-18-54(19-17-53)31-11-12-31/h8-9,21-26,31H,6-7,10-20H2,1-5H3,(H2,46,59)(H,48,51,61)(H,49,50,60)/b9-8+
• InChIKey: JWSVMLUAGBNZLX-CMDGGOBGSA-N
• XLogP: 5.47
• TPSA: 209.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.07
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 155041305) is N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(C=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C4CC4)CC3)c21.

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

The InChIKey is JWSVMLUAGBNZLX-CMDGGOBGSA-N. The full InChI is InChI=1S/C45H54N12O6S/c1-6-32-40(64-28(4)47-32)43(61)51-45-48-33-22-29(26-58)23-36(62-5)38(33)55(45)14-8-9-15-56-39-34(49-44(56)50-42(60)35-21-27(3)52-57(35)7-2)24-30(41(46)59)25-37(39)63-20-10-13-53-16-18-54(19-17-53)31-11-12-31/h8-9,21-26,31H,6-7,10-20H2,1-5H3,(H2,46,59)(H,48,51,61)(H,49,50,60)/b9-8+.

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

N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 891.07 g/mol, XLogP of 5.47, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(E)-4-[5-carbamoyl-7-[3-(4-cyclopropylpiperazin-1-yl)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-formyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155041305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).