N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide

C132H174N30O9S3 — CID 158218109

About N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide

N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 158218109) has the molecular formula C132H174N30O9S3 and a molecular weight of 2421.25 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 158218109
• Molecular Formula: C132H174N30O9S3
• Molecular Weight: 2421.25 g/mol
• Exact Mass: 2419.32
• IUPAC Name: N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(C)CC(Cc1cc2ccccc2[nH]1)C1NC=C(C2CCCCC2)S1.CCCCNC(=O)C(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCOC(Cc1nc2ccccc2[nH]1)NC(=O)C1=CN=C(C2CCN(C)CC2)C1.CN1CCC(C2=NC=C(C(=O)NCCc3nc4ccccc4[nH]3)C2)CC1.CN1CCC(c2ncc(C(=O)NCCc3nc4ncncc4[nH]3)s2)CC1.CN1CCN(c2nc(C(=O)NC(OCC3CCCCC3)c3c[nH]c4cncnc34)co2)CC1
• InChI: InChI=1S/C25H32N4O2S.C24H33N5O2.C23H31N7O3.C23H32N2S.C20H25N5O.C17H21N7OS/c1-2-3-11-26-24(31)18(14-19-16-27-21-10-6-5-9-20(19)21)15-22(30)23-17-28-25(32-23)29-12-7-4-8-13-29;1-3-4-13-31-23(15-22-26-19-7-5-6-8-20(19)27-22)28-24(30)18-14-21(25-16-18)17-9-11-29(2)12-10-17;1-29-7-9-30(10-8-29)23-27-19(14-33-23)21(31)28-22(32-13-16-5-3-2-4-6-16)17-11-25-18-12-24-15-26-20(17)18;1-16(2)12-19(14-20-13-18-10-6-7-11-21(18)25-20)23-24-15-22(26-23)17-8-4-3-5-9-17;1-25-10-7-14(8-11-25)18-12-15(13-22-18)20(26)21-9-6-19-23-16-4-2-3-5-17(16)24-19;1-24-6-3-11(4-7-24)17-20-9-13(26-17)16(25)19-5-2-14-22-12-8-18-10-21-15(12)23-14/h5-6,9-10,16-18,27H,2-4,7-8,11-15H2,1H3,(H,26,31);5-8,16-17,23H,3-4,9-15H2,1-2H3,(H,26,27)(H,28,30);11-12,14-16,22,25H,2-10,13H2,1H3,(H,28,31);6-7,10-11,13,15-17,19,23-25H,3-5,8-9,12,14H2,1-2H3;2-5,13-14H,6-12H2,1H3,(H,21,26)(H,23,24);8-11H,2-7H2,1H3,(H,19,25)(H,18,21,22,23)
• InChIKey: GCXIZSDPCYBHIY-UHFFFAOYSA-N
• XLogP: 21.46
• TPSA: 474.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 42
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.25
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide (CID 158218109) is N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide is CC(C)CC(Cc1cc2ccccc2[nH]1)C1NC=C(C2CCCCC2)S1.CCCCNC(=O)C(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCOC(Cc1nc2ccccc2[nH]1)NC(=O)C1=CN=C(C2CCN(C)CC2)C1.CN1CCC(C2=NC=C(C(=O)NCCc3nc4ccccc4[nH]3)C2)CC1.CN1CCC(c2ncc(C(=O)NCCc3nc4ncncc4[nH]3)s2)CC1.CN1CCN(c2nc(C(=O)NC(OCC3CCCCC3)c3c[nH]c4cncnc34)co2)CC1.

What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is GCXIZSDPCYBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S.C24H33N5O2.C23H31N7O3.C23H32N2S.C20H25N5O.C17H21N7OS/c1-2-3-11-26-24(31)18(14-19-16-27-21-10-6-5-9-20(19)21)15-22(30)23-17-28-25(32-23)29-12-7-4-8-13-29;1-3-4-13-31-23(15-22-26-19-7-5-6-8-20(19)27-22)28-24(30)18-14-21(25-16-18)17-9-11-29(2)12-10-17;1-29-7-9-30(10-8-29)23-27-19(14-33-23)21(31)28-22(32-13-16-5-3-2-4-6-16)17-11-25-18-12-24-15-26-20(17)18;1-16(2)12-19(14-20-13-18-10-6-7-11-21(18)25-20)23-24-15-22(26-23)17-8-4-3-5-9-17;1-25-10-7-14(8-11-25)18-12-15(13-22-18)20(26)21-9-6-19-23-16-4-2-3-5-17(16)24-19;1-24-6-3-11(4-7-24)17-20-9-13(26-17)16(25)19-5-2-14-22-12-8-18-10-21-15(12)23-14/h5-6,9-10,16-18,27H,2-4,7-8,11-15H2,1H3,(H,26,31);5-8,16-17,23H,3-4,9-15H2,1-2H3,(H,26,27)(H,28,30);11-12,14-16,22,25H,2-10,13H2,1H3,(H,28,31);6-7,10-11,13,15-17,19,23-25H,3-5,8-9,12,14H2,1-2H3;2-5,13-14H,6-12H2,1H3,(H,21,26)(H,23,24);8-11H,2-7H2,1H3,(H,19,25)(H,18,21,22,23).

What are the key properties of N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide?

N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 2421.25 g/mol, XLogP of 21.46, 42 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-benzimidazol-2-yl)-1-butoxyethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(1-methylpiperidin-4-yl)-3H-pyrrole-4-carboxamide;N-butyl-2-(1H-indol-3-ylmethyl)-4-oxo-4-(2-piperidin-1-yl-1,3-thiazol-5-yl)butanamide;5-cyclohexyl-2-[1-(1H-indol-2-yl)-4-methylpentan-2-yl]-2,3-dihydro-1,3-thiazole;N-[cyclohexylmethoxy(5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-oxazole-4-carboxamide;2-(1-methylpiperidin-4-yl)-N-[2-(7H-purin-8-yl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158218109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).