3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide

C126H113F6N29O11S4 — CID 172958754

About 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide

3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide (PubChem CID 172958754) has the molecular formula C126H113F6N29O11S4 and a molecular weight of 2451.74 g/mol. Its IUPAC name is 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide
• PubChem CID: 172958754
• Molecular Formula: C126H113F6N29O11S4
• Molecular Weight: 2451.74 g/mol
• Exact Mass: 2449.80
• IUPAC Name: 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide
• SMILES: COC(=O)c1c(C)cc2n(CCN3CCCCC3)c3ccccc3n12.Cc1nnc(SCC(=O)N/N=C/c2cccc3cccnc23)n1-c1ccccc1.O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1cccc2cccnc12.O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12.O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12.O=C(OCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H20N6OS.C23H20N2O4S.C21H18N6OS.C20H25N3O2.C18H15F3N6O2.C18H15F3N6OS/c33-23(29-28-17-21-12-7-11-19-13-8-16-27-24(19)21)18-34-26-31-30-25(20-9-3-1-4-10-20)32(26)22-14-5-2-6-15-22;26-23(18-10-3-1-4-11-18)29-17-9-16-25(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)30(27,28)24-22;1-15-24-26-21(27(15)18-10-3-2-4-11-18)29-14-19(28)25-23-13-17-8-5-7-16-9-6-12-22-20(16)17;1-15-14-18-22(13-12-21-10-6-3-7-11-21)16-8-4-5-9-17(16)23(18)19(15)20(24)25-2;2*19-18(20,21)15-9-13(14-3-1-8-29-14)25-16-12(10-24-27(15)16)17(28)23-4-2-6-26-7-5-22-11-26/h1-17H,18H2,(H,29,33);1-8,10-15H,9,16-17H2;2-13H,14H2,1H3,(H,25,28);4-5,8-9,14H,3,6-7,10-13H2,1-2H3;2*1,3,5,7-11H,2,4,6H2,(H,23,28)/b28-17+;;23-13+
• InChIKey: NQESWQMJWSRCGS-CLHQYSPFSA-N
• XLogP: 21.97
• TPSA: 452.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.74
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide?

The IUPAC name of 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide (CID 172958754) is 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide.

What is the SMILES notation for 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide?

The canonical SMILES for 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide is COC(=O)c1c(C)cc2n(CCN3CCCCC3)c3ccccc3n12.Cc1nnc(SCC(=O)N/N=C/c2cccc3cccnc23)n1-c1ccccc1.O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C/c1cccc2cccnc12.O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12.O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12.O=C(OCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1.

What is the InChIKey of 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide?

The InChIKey is NQESWQMJWSRCGS-CLHQYSPFSA-N. The full InChI is InChI=1S/C26H20N6OS.C23H20N2O4S.C21H18N6OS.C20H25N3O2.C18H15F3N6O2.C18H15F3N6OS/c33-23(29-28-17-21-12-7-11-19-13-8-16-27-24(19)21)18-34-26-31-30-25(20-9-3-1-4-10-20)32(26)22-14-5-2-6-15-22;26-23(18-10-3-1-4-11-18)29-17-9-16-25(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)30(27,28)24-22;1-15-24-26-21(27(15)18-10-3-2-4-11-18)29-14-19(28)25-23-13-17-8-5-7-16-9-6-12-22-20(16)17;1-15-14-18-22(13-12-21-10-6-3-7-11-21)16-8-4-5-9-17(16)23(18)19(15)20(24)25-2;2*19-18(20,21)15-9-13(14-3-1-8-29-14)25-16-12(10-24-27(15)16)17(28)23-4-2-6-26-7-5-22-11-26/h1-17H,18H2,(H,29,33);1-8,10-15H,9,16-17H2;2-13H,14H2,1H3,(H,25,28);4-5,8-9,14H,3,6-7,10-13H2,1-2H3;2*1,3,5,7-11H,2,4,6H2,(H,23,28)/b28-17+;;23-13+;;;.

What are the key properties of 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide?

3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide has a molecular weight of 2451.74 g/mol, XLogP of 21.97, 35 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl benzoate;2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide;5-(furan-2-yl)-N-(3-imidazol-1-ylpropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(3-imidazol-1-ylpropyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methyl 2-methyl-4-(2-piperidin-1-ylethyl)pyrrolo[1,2-a]benzimidazole-1-carboxylate;2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-quinolin-8-ylmethylideneamino]acetamide is sourced from PubChem (CID 172958754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).