methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

C213H194N24O15S6 — CID 157061438

About methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (PubChem CID 157061438) has the molecular formula C213H194N24O15S6 and a molecular weight of 3522.45 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-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-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
• PubChem CID: 157061438
• Molecular Formula: C213H194N24O15S6
• Molecular Weight: 3522.45 g/mol
• Exact Mass: 3519.35
• IUPAC Name: methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
• SMILES: CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccco4)sc13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccco4)sc13)n2CCC1=CCCCC1.COCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1
• InChI: InChI=1S/C40H36N4O2S.C38H32N4O2S.C36H30N4O3S.C35H34N4O3S.C35H34N4O2S.C29H28N4O3S/c1-46-39(45)31-22-23-36-35(27-31)42-38(44(36)26-24-32(29-16-7-3-8-17-29)30-18-9-4-10-19-30)33-20-11-21-34-37(33)47-40(43-34)41-25-12-15-28-13-5-2-6-14-28;1-44-37(43)29-20-21-34-33(24-29)40-36(42(34)23-22-30(27-14-7-3-8-15-27)28-16-9-4-10-17-28)31-18-11-19-32-35(31)45-38(41-32)39-25-26-12-5-2-6-13-26;1-42-35(41)26-17-18-32-31(22-26)38-34(29-15-8-16-30-33(29)44-36(39-30)37-23-27-14-9-21-43-27)40(32)20-19-28(24-10-4-2-5-11-24)25-12-6-3-7-13-25;1-41-22-10-20-36-35-38-29-16-9-15-28(32(29)43-35)33-37-30-23-26(34(40)42-2)17-18-31(30)39(33)21-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25;1-3-4-21-36-35-38-29-17-11-16-28(32(29)42-35)33-37-30-23-26(34(40)41-2)18-19-31(30)39(33)22-20-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25;1-35-28(34)20-12-13-25-24(17-20)31-27(33(25)15-14-19-7-3-2-4-8-19)22-10-5-11-23-26(22)37-29(32-23)30-18-21-9-6-16-36-21/h2-11,13-14,16-23,27,32H,12,15,24-26H2,1H3,(H,41,43);2-21,24,30H,22-23,25H2,1H3,(H,39,41);2-18,21-22,28H,19-20,23H2,1H3,(H,37,39);3-9,11-18,23,27H,10,19-22H2,1-2H3,(H,36,38);5-19,23,27H,3-4,20-22H2,1-2H3,(H,36,38);5-7,9-13,16-17H,2-4,8,14-15,18H2,1H3,(H,30,32)
• InChIKey: ABJMDMVWISGDFO-UHFFFAOYSA-N
• XLogP: 50.33
• TPSA: 449.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 63
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3522.45
LogP ≤ 5	50.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-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-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate (CID 157061438) is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-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-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-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-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is CCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCCCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccco4)sc13)n2CCC(c1ccccc1)c1ccccc1.COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccco4)sc13)n2CCC1=CCCCC1.COCCCNc1nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCC(c3ccccc3)c3ccccc3)c2s1.

What is the InChIKey of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?

The InChIKey is ABJMDMVWISGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O2S.C38H32N4O2S.C36H30N4O3S.C35H34N4O3S.C35H34N4O2S.C29H28N4O3S/c1-46-39(45)31-22-23-36-35(27-31)42-38(44(36)26-24-32(29-16-7-3-8-17-29)30-18-9-4-10-19-30)33-20-11-21-34-37(33)47-40(43-34)41-25-12-15-28-13-5-2-6-14-28;1-44-37(43)29-20-21-34-33(24-29)40-36(42(34)23-22-30(27-14-7-3-8-15-27)28-16-9-4-10-17-28)31-18-11-19-32-35(31)45-38(41-32)39-25-26-12-5-2-6-13-26;1-42-35(41)26-17-18-32-31(22-26)38-34(29-15-8-16-30-33(29)44-36(39-30)37-23-27-14-9-21-43-27)40(32)20-19-28(24-10-4-2-5-11-24)25-12-6-3-7-13-25;1-41-22-10-20-36-35-38-29-16-9-15-28(32(29)43-35)33-37-30-23-26(34(40)42-2)17-18-31(30)39(33)21-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25;1-3-4-21-36-35-38-29-17-11-16-28(32(29)42-35)33-37-30-23-26(34(40)41-2)18-19-31(30)39(33)22-20-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25;1-35-28(34)20-12-13-25-24(17-20)31-27(33(25)15-14-19-7-3-2-4-8-19)22-10-5-11-23-26(22)37-29(32-23)30-18-21-9-6-16-36-21/h2-11,13-14,16-23,27,32H,12,15,24-26H2,1H3,(H,41,43);2-21,24,30H,22-23,25H2,1H3,(H,39,41);2-18,21-22,28H,19-20,23H2,1H3,(H,37,39);3-9,11-18,23,27H,10,19-22H2,1-2H3,(H,36,38);5-19,23,27H,3-4,20-22H2,1-2H3,(H,36,38);5-7,9-13,16-17H,2-4,8,14-15,18H2,1H3,(H,30,32).

What are the key properties of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate?

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate has a molecular weight of 3522.45 g/mol, XLogP of 50.33, 63 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 157061438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).