2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid

C143H126N24O16S9 — CID 160939678

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 160939678) has the molecular formula C143H126N24O16S9 and a molecular weight of 2725.34 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 160939678
• Molecular Formula: C143H126N24O16S9
• Molecular Weight: 2725.34 g/mol
• Exact Mass: 2722.73
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid
• SMILES: CN(C)CCCCc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.N#Cc1cccnc1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(C4=CSC5=CCCN54)cc3)s1)CC2.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOCc3ccccc3)s1)CC2
• InChI: InChI=1S/C41H41N9O4S2.C36H28N6O4S2.C36H31N5O4S3.C30H26N4O4S2/c1-48(2)20-6-5-11-32-30-23-44-50(37(30)43-25-42-32)27-15-17-28(18-16-27)54-22-8-14-35-36(39(52)53)46-41(56-35)49-21-19-26-9-7-10-29(31(26)24-49)38(51)47-40-45-33-12-3-4-13-34(33)55-40;37-20-24-7-4-17-38-31(24)23-12-14-25(15-13-23)46-19-5-11-30-32(34(44)45)40-36(48-30)42-18-16-22-6-3-8-26(27(22)21-42)33(43)41-35-39-28-9-1-2-10-29(28)47-35;42-33(39-35-37-27-8-1-2-9-29(27)47-35)25-7-3-6-22-16-18-40(20-26(22)25)36-38-32(34(43)44)30(48-36)10-5-19-45-24-14-12-23(13-15-24)28-21-46-31-11-4-17-41(28)31;35-27(33-29-31-23-11-4-5-12-24(23)39-29)21-10-6-9-20-13-15-34(17-22(20)21)30-32-26(28(36)37)25(40-30)14-16-38-18-19-7-2-1-3-8-19/h3-4,7,9-10,12-13,15-18,23,25H,5-6,8,11,14,19-22,24H2,1-2H3,(H,52,53)(H,45,47,51);1-4,6-10,12-15,17H,5,11,16,18-19,21H2,(H,44,45)(H,39,41,43);1-3,6-9,11-15,21H,4-5,10,16-20H2,(H,43,44)(H,37,39,42);1-12H,13-18H2,(H,36,37)(H,31,33,35)
• InChIKey: SUIMADHVYZDCGW-UHFFFAOYSA-N
• XLogP: 28.40
• TPSA: 505.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2725.34
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid (CID 160939678) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid is CN(C)CCCCc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.N#Cc1cccnc1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(C4=CSC5=CCCN54)cc3)s1)CC2.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOCc3ccccc3)s1)CC2.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid?

The InChIKey is SUIMADHVYZDCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O4S2.C36H28N6O4S2.C36H31N5O4S3.C30H26N4O4S2/c1-48(2)20-6-5-11-32-30-23-44-50(37(30)43-25-42-32)27-15-17-28(18-16-27)54-22-8-14-35-36(39(52)53)46-41(56-35)49-21-19-26-9-7-10-29(31(26)24-49)38(51)47-40-45-33-12-3-4-13-34(33)55-40;37-20-24-7-4-17-38-31(24)23-12-14-25(15-13-23)46-19-5-11-30-32(34(44)45)40-36(48-30)42-18-16-22-6-3-8-26(27(22)21-42)33(43)41-35-39-28-9-1-2-10-29(28)47-35;42-33(39-35-37-27-8-1-2-9-29(27)47-35)25-7-3-6-22-16-18-40(20-26(22)25)36-38-32(34(43)44)30(48-36)10-5-19-45-24-14-12-23(13-15-24)28-21-46-31-11-4-17-41(28)31;35-27(33-29-31-23-11-4-5-12-24(23)39-29)21-10-6-9-20-13-15-34(17-22(20)21)30-32-26(28(36)37)25(40-30)14-16-38-18-19-7-2-1-3-8-19/h3-4,7,9-10,12-13,15-18,23,25H,5-6,8,11,14,19-22,24H2,1-2H3,(H,52,53)(H,45,47,51);1-4,6-10,12-15,17H,5,11,16,18-19,21H2,(H,44,45)(H,39,41,43);1-3,6-9,11-15,21H,4-5,10,16-20H2,(H,43,44)(H,37,39,42);1-12H,13-18H2,(H,36,37)(H,31,33,35).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 2725.34 g/mol, XLogP of 28.40, 44 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(3-cyano-2-pyridinyl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydropyrrolo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[4-(dimethylamino)butyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(2-phenylmethoxyethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 160939678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).