2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid

C105H92N16O10S6 — CID 159929986

About 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid

2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 159929986) has the molecular formula C105H92N16O10S6 and a molecular weight of 1930.39 g/mol. Its IUPAC name is 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159929986
• Molecular Formula: C105H92N16O10S6
• Molecular Weight: 1930.39 g/mol
• Exact Mass: 1928.55
• IUPAC Name: 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCCOc1ccccc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(-c2cccnc2)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccc(-n4ncc5cccnc54)cc3)s1)CC2
• InChI: InChI=1S/C37H31N7O4S2.C36H31N5O3S2.C32H30N4O3S2/c45-34(42-36-40-29-10-1-2-11-30(29)49-36)27-9-5-7-23-17-19-43(22-28(23)27)37-41-32(35(46)47)31(50-37)12-3-4-20-48-26-15-13-25(14-16-26)44-33-24(21-39-44)8-6-18-38-33;1-23(42)33-32(12-6-20-44-27-15-13-24(14-16-27)26-8-5-18-37-21-26)46-36(39-33)41-19-17-25-7-4-9-28(29(25)22-41)34(43)40-35-38-30-10-2-3-11-31(30)45-35;1-21(37)29-28(16-7-8-19-39-23-11-3-2-4-12-23)41-32(34-29)36-18-17-22-10-9-13-24(25(22)20-36)30(38)35-31-33-26-14-5-6-15-27(26)40-31/h1-2,5-11,13-16,18,21H,3-4,12,17,19-20,22H2,(H,46,47)(H,40,42,45);2-5,7-11,13-16,18,21H,6,12,17,19-20,22H2,1H3,(H,38,40,43);2-6,9-15H,7-8,16-20H2,1H3,(H,33,35,38)
• InChIKey: NZNATYYBYRXCAR-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 317.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1930.39
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid (CID 159929986) is 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCCOc1ccccc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(-c2cccnc2)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCCOc3ccc(-n4ncc5cccnc54)cc3)s1)CC2.

What is the InChIKey of 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is NZNATYYBYRXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O4S2.C36H31N5O3S2.C32H30N4O3S2/c45-34(42-36-40-29-10-1-2-11-30(29)49-36)27-9-5-7-23-17-19-43(22-28(23)27)37-41-32(35(46)47)31(50-37)12-3-4-20-48-26-15-13-25(14-16-26)44-33-24(21-39-44)8-6-18-38-33;1-23(42)33-32(12-6-20-44-27-15-13-24(14-16-27)26-8-5-18-37-21-26)46-36(39-33)41-19-17-25-7-4-9-28(29(25)22-41)34(43)40-35-38-30-10-2-3-11-31(30)45-35;1-21(37)29-28(16-7-8-19-39-23-11-3-2-4-12-23)41-32(34-29)36-18-17-22-10-9-13-24(25(22)20-36)30(38)35-31-33-26-14-5-6-15-27(26)40-31/h1-2,5-11,13-16,18,21H,3-4,12,17,19-20,22H2,(H,46,47)(H,40,42,45);2-5,7-11,13-16,18,21H,6,12,17,19-20,22H2,1H3,(H,38,40,43);2-6,9-15H,7-8,16-20H2,1H3,(H,33,35,38).

What are the key properties of 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid?

2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1930.39 g/mol, XLogP of 22.42, 31 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyl-5-(4-phenoxybutyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-[3-(4-pyridin-3-ylphenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[5,4-b]pyridin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159929986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).