methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

C167H190N24O14S6 — CID 160649271

About methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 160649271) has the molecular formula C167H190N24O14S6 and a molecular weight of 2949.91 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
• PubChem CID: 160649271
• Molecular Formula: C167H190N24O14S6
• Molecular Weight: 2949.91 g/mol
• Exact Mass: 2947.32
• IUPAC Name: methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
• SMILES: C=COCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1.CCCCCn1c(-c2cccc3nc(NCCCC)sc23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)sc23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2C1CCCCCCC1
• InChI: InChI=1S/C31H32N4O2S.C30H32N4O2S.C28H32N4O3S.C28H34N4O2S.C25H30N4O3S.C25H30N4O2S/c1-37-30(36)22-17-18-27-26(19-22)33-29(35(27)23-13-8-3-2-4-9-14-23)24-15-10-16-25-28(24)38-31(34-25)32-20-21-11-6-5-7-12-21;1-3-4-8-19-34-26-17-16-22(29(35)36-2)20-25(26)32-28(34)23-14-9-15-24-27(23)37-30(33-24)31-18-10-13-21-11-6-5-7-12-21;1-3-35-17-16-29-28-31-22-13-9-12-21(25(22)36-28)26-30-23-18-19(27(33)34-2)14-15-24(23)32(26)20-10-7-5-4-6-8-11-20;1-3-4-17-29-28-31-22-14-10-13-21(25(22)35-28)26-30-23-18-19(27(33)34-2)15-16-24(23)32(26)20-11-8-6-5-7-9-12-20;1-4-5-6-14-29-21-12-11-17(24(30)32-3)16-20(21)27-23(29)18-9-7-10-19-22(18)33-25(28-19)26-13-8-15-31-2;1-4-6-8-15-29-21-13-12-17(24(30)31-3)16-20(21)27-23(29)18-10-9-11-19-22(18)32-25(28-19)26-14-7-5-2/h5-7,10-12,15-19,23H,2-4,8-9,13-14,20H2,1H3,(H,32,34);5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3,(H,31,33);3,9,12-15,18,20H,1,4-8,10-11,16-17H2,2H3,(H,29,31);10,13-16,18,20H,3-9,11-12,17H2,1-2H3,(H,29,31);7,9-12,16H,4-6,8,13-15H2,1-3H3,(H,26,28);9-13,16H,4-8,14-15H2,1-3H3,(H,26,28)
• InChIKey: RKEWURMAZLIPAS-UHFFFAOYSA-N
• XLogP: 42.13
• TPSA: 432.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 53
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2949.91
LogP ≤ 5	42.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 160649271) is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is C=COCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1.CCCCCn1c(-c2cccc3nc(NCCCC)sc23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCOC)sc23)nc2cc(C(=O)OC)ccc21.CCCCCn1c(-c2cccc3nc(NCCCc4ccccc4)sc23)nc2cc(C(=O)OC)ccc21.CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3C3CCCCCCC3)c2s1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2C1CCCCCCC1.

What is the InChIKey of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?

The InChIKey is RKEWURMAZLIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2S.C30H32N4O2S.C28H32N4O3S.C28H34N4O2S.C25H30N4O3S.C25H30N4O2S/c1-37-30(36)22-17-18-27-26(19-22)33-29(35(27)23-13-8-3-2-4-9-14-23)24-15-10-16-25-28(24)38-31(34-25)32-20-21-11-6-5-7-12-21;1-3-4-8-19-34-26-17-16-22(29(35)36-2)20-25(26)32-28(34)23-14-9-15-24-27(23)37-30(33-24)31-18-10-13-21-11-6-5-7-12-21;1-3-35-17-16-29-28-31-22-13-9-12-21(25(22)36-28)26-30-23-18-19(27(33)34-2)14-15-24(23)32(26)20-10-7-5-4-6-8-11-20;1-3-4-17-29-28-31-22-14-10-13-21(25(22)35-28)26-30-23-18-19(27(33)34-2)15-16-24(23)32(26)20-11-8-6-5-7-9-12-20;1-4-5-6-14-29-21-12-11-17(24(30)32-3)16-20(21)27-23(29)18-9-7-10-19-22(18)33-25(28-19)26-13-8-15-31-2;1-4-6-8-15-29-21-13-12-17(24(30)31-3)16-20(21)27-23(29)18-10-9-11-19-22(18)32-25(28-19)26-14-7-5-2/h5-7,10-12,15-19,23H,2-4,8-9,13-14,20H2,1H3,(H,32,34);5-7,9,11-12,14-17,20H,3-4,8,10,13,18-19H2,1-2H3,(H,31,33);3,9,12-15,18,20H,1,4-8,10-11,16-17H2,2H3,(H,29,31);10,13-16,18,20H,3-9,11-12,17H2,1-2H3,(H,29,31);7,9-12,16H,4-6,8,13-15H2,1-3H3,(H,26,28);9-13,16H,4-8,14-15H2,1-3H3,(H,26,28).

What are the key properties of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 2949.91 g/mol, XLogP of 42.13, 53 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-cyclooctyl-2-[2-(2-ethenoxyethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]-1-pentylbenzimidazole-5-carboxylate;methyl 1-pentyl-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 160649271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).