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

C133H165N39O17S4 — CID 164970966

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

N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 164970966) has the molecular formula C133H165N39O17S4 and a molecular weight of 2710.31 g/mol. Its IUPAC name is N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 164970966
• Molecular Formula: C133H165N39O17S4
• Molecular Weight: 2710.31 g/mol
• Exact Mass: 2708.21
• IUPAC Name: N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C(C)C)CC3)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C4CC4)CC3)c21.CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(SC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCN(C)CC3)c21
• InChI: InChI=1S/C45H55N13O6S.C45H57N13O6S.C43H53N13O5S2/c1-6-31-39(65-27(4)48-31)43(62)52-45-49-32-22-28(40(46)59)24-35(63-5)37(32)56(45)14-8-9-15-57-38-33(50-44(57)51-42(61)34-21-26(3)53-58(34)7-2)23-29(41(47)60)25-36(38)64-20-10-13-54-16-18-55(19-17-54)30-11-12-30;1-8-31-39(65-28(6)48-31)43(62)52-45-49-32-22-29(40(46)59)24-35(63-7)37(32)56(45)14-10-11-15-57-38-33(50-44(57)51-42(61)34-21-27(5)53-58(34)9-2)23-30(41(47)60)25-36(38)64-20-12-13-54-16-18-55(19-17-54)26(3)4;1-7-29-37(63-26(4)46-29)41(60)50-43-48-31-22-28(39(45)58)24-34(62-6)36(31)55(43)14-10-9-13-54-35-30(47-42(54)49-40(59)32-20-25(3)51-56(32)8-2)21-27(38(44)57)23-33(35)61-19-11-12-53-17-15-52(5)16-18-53/h8-9,21-25,30H,6-7,10-20H2,1-5H3,(H2,46,59)(H2,47,60)(H,49,52,62)(H,50,51,61);10-11,21-26H,8-9,12-20H2,1-7H3,(H2,46,59)(H2,47,60)(H,49,52,62)(H,50,51,61);9-10,20-24H,7-8,11-19H2,1-6H3,(H2,44,57)(H2,45,58)(H,47,49,59)(H,48,50,60)/b9-8+;11-10+;10-9+
• InChIKey: DCOFIWGUGMHLGU-BBUULOMXSA-N
• XLogP: 14.69
• TPSA: 697.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 48
• Rotatable Bonds: 56
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2710.31
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	48

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 N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 164970966) is N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

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

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

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

The InChIKey is DCOFIWGUGMHLGU-BBUULOMXSA-N. The full InChI is InChI=1S/C45H55N13O6S.C45H57N13O6S.C43H53N13O5S2/c1-6-31-39(65-27(4)48-31)43(62)52-45-49-32-22-28(40(46)59)24-35(63-5)37(32)56(45)14-8-9-15-57-38-33(50-44(57)51-42(61)34-21-26(3)53-58(34)7-2)23-29(41(47)60)25-36(38)64-20-10-13-54-16-18-55(19-17-54)30-11-12-30;1-8-31-39(65-28(6)48-31)43(62)52-45-49-32-22-29(40(46)59)24-35(63-7)37(32)56(45)14-10-11-15-57-38-33(50-44(57)51-42(61)34-21-27(5)53-58(34)9-2)23-30(41(47)60)25-36(38)64-20-12-13-54-16-18-55(19-17-54)26(3)4;1-7-29-37(63-26(4)46-29)41(60)50-43-48-31-22-28(39(45)58)24-34(62-6)36(31)55(43)14-10-9-13-54-35-30(47-42(54)49-40(59)32-20-25(3)51-56(32)8-2)21-27(38(44)57)23-33(35)61-19-11-12-53-17-15-52(5)16-18-53/h8-9,21-25,30H,6-7,10-20H2,1-5H3,(H2,46,59)(H2,47,60)(H,49,52,62)(H,50,51,61);10-11,21-26H,8-9,12-20H2,1-7H3,(H2,46,59)(H2,47,60)(H,49,52,62)(H,50,51,61);9-10,20-24H,7-8,11-19H2,1-6H3,(H2,44,57)(H2,45,58)(H,47,49,59)(H,48,50,60)/b9-8+;11-10+;10-9+.

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

N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 2710.31 g/mol, XLogP of 14.69, 56 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-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]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methylsulfanylbenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide;N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 164970966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).