2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate

C213H200N34O23S15 — CID 159407415

IUPAC2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate
SMILESC=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(N)cc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(NC(=O)OC(C)(C)C)cc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccccc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCSc1ccncc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1cccn1.CC(C)(C)OC(=O)Nc1cccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1
InChIInChI=1S/C36H37N5O5S2.C35H35N5O6S2.C31H29N5O3S2.C31H28N4O3S2.C30H27N5O2S3.C28H26N6O2S2.C22H18N4O2S2/c1-22(42)31-30(13-8-20-45-25-16-14-24(15-17-25)37-35(44)46-36(2,3)4)48-34(39-31)41-19-18-23-9-7-10-26(27(23)21-41)32(43)40-33-38-28-11-5-6-12-29(28)47-33;1-35(2,3)46-34(44)36-22-10-7-11-23(19-22)45-18-8-15-28-29(31(42)43)38-33(48-28)40-17-16-21-9-6-12-24(25(21)20-40)30(41)39-32-37-26-13-4-5-14-27(26)47-32;1-19(37)28-27(10-5-17-39-22-13-11-21(32)12-14-22)41-31(34-28)36-16-15-20-6-4-7-23(24(20)18-36)29(38)35-30-33-25-8-2-3-9-26(25)40-30;1-20(36)28-27(15-8-18-38-22-10-3-2-4-11-22)40-31(33-28)35-17-16-21-9-7-12-23(24(21)19-35)29(37)34-30-32-25-13-5-6-14-26(25)39-30;1-19(36)27-26(10-5-17-38-21-11-14-31-15-12-21)40-30(33-27)35-16-13-20-6-4-7-22(23(20)18-35)28(37)34-29-32-24-8-2-3-9-25(24)39-29;1-18(35)25-24(11-5-14-34-15-6-13-29-34)38-28(31-25)33-16-12-19-7-4-8-20(21(19)17-33)26(36)32-27-30-22-9-2-3-10-23(22)37-27;1-13(27)18-12-29-22(24-18)26-10-9-14-5-4-6-15(16(14)11-26)20(28)25-21-23-17-7-2-3-8-19(17)30-21/h5-7,9-12,14-17H,8,13,18-21H2,1-4H3,(H,37,44)(H,38,40,43);4-7,9-14,19H,8,15-18,20H2,1-3H3,(H,36,44)(H,42,43)(H,37,39,41);2-4,6-9,11-14H,5,10,15-18,32H2,1H3,(H,33,35,38);2-7,9-14H,8,15-19H2,1H3,(H,32,34,37);2-4,6-9,11-12,14-15H,5,10,13,16-18H2,1H3,(H,32,34,37);2-4,6-10,13,15H,5,11-12,14,16-17H2,1H3,(H,30,32,36);2-8,12,27H,1,9-11H2,(H,23,25,28)
InChIKeyLODFGPHOMASVMR-UHFFFAOYSA-N
MW4085.16 g/mol
LogP46.49
Rot. Bonds59

About 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate

2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate (PubChem CID 159407415) has the molecular formula C213H200N34O23S15 and a molecular weight of 4085.16 g/mol. Its IUPAC name is 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate.

Molecular Properties

Compound Name2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate
PubChem CID159407415
Molecular FormulaC213H200N34O23S15
Molecular Weight4085.16 g/mol
Exact Mass4081.13
IUPAC Name2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate
SMILESC=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(N)cc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(NC(=O)OC(C)(C)C)cc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccccc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCSc1ccncc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1cccn1.CC(C)(C)OC(=O)Nc1cccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1
InChIInChI=1S/C36H37N5O5S2.C35H35N5O6S2.C31H29N5O3S2.C31H28N4O3S2.C30H27N5O2S3.C28H26N6O2S2.C22H18N4O2S2/c1-22(42)31-30(13-8-20-45-25-16-14-24(15-17-25)37-35(44)46-36(2,3)4)48-34(39-31)41-19-18-23-9-7-10-26(27(23)21-41)32(43)40-33-38-28-11-5-6-12-29(28)47-33;1-35(2,3)46-34(44)36-22-10-7-11-23(19-22)45-18-8-15-28-29(31(42)43)38-33(48-28)40-17-16-21-9-6-12-24(25(21)20-40)30(41)39-32-37-26-13-4-5-14-27(26)47-32;1-19(37)28-27(10-5-17-39-22-13-11-21(32)12-14-22)41-31(34-28)36-16-15-20-6-4-7-23(24(20)18-36)29(38)35-30-33-25-8-2-3-9-26(25)40-30;1-20(36)28-27(15-8-18-38-22-10-3-2-4-11-22)40-31(33-28)35-17-16-21-9-7-12-23(24(21)19-35)29(37)34-30-32-25-13-5-6-14-26(25)39-30;1-19(36)27-26(10-5-17-38-21-11-14-31-15-12-21)40-30(33-27)35-16-13-20-6-4-7-22(23(20)18-35)28(37)34-29-32-24-8-2-3-9-25(24)39-29;1-18(35)25-24(11-5-14-34-15-6-13-29-34)38-28(31-25)33-16-12-19-7-4-8-20(21(19)17-33)26(36)32-27-30-22-9-2-3-10-23(22)37-27;1-13(27)18-12-29-22(24-18)26-10-9-14-5-4-6-15(16(14)11-26)20(28)25-21-23-17-7-2-3-8-19(17)30-21/h5-7,9-12,14-17H,8,13,18-21H2,1-4H3,(H,37,44)(H,38,40,43);4-7,9-14,19H,8,15-18,20H2,1-3H3,(H,36,44)(H,42,43)(H,37,39,41);2-4,6-9,11-14H,5,10,15-18,32H2,1H3,(H,33,35,38);2-7,9-14H,8,15-19H2,1H3,(H,32,34,37);2-4,6-9,11-12,14-15H,5,10,13,16-18H2,1H3,(H,32,34,37);2-4,6-10,13,15H,5,11-12,14,16-17H2,1H3,(H,30,32,36);2-8,12,27H,1,9-11H2,(H,23,25,28)
InChIKeyLODFGPHOMASVMR-UHFFFAOYSA-N
XLogP46.49
TPSA720.03 Ų
H-Bond Donors12
H-Bond Acceptors62
Rotatable Bonds59
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004085.16
LogP ≤ 546.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate?
The IUPAC name of 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate (CID 159407415) is 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate.
What is the SMILES notation for 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate?
The canonical SMILES for 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate is C=C(O)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(N)cc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(NC(=O)OC(C)(C)C)cc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccccc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCSc1ccncc1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1cccn1.CC(C)(C)OC(=O)Nc1cccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1.
What is the InChIKey of 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate?
The InChIKey is LODFGPHOMASVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O5S2.C35H35N5O6S2.C31H29N5O3S2.C31H28N4O3S2.C30H27N5O2S3.C28H26N6O2S2.C22H18N4O2S2/c1-22(42)31-30(13-8-20-45-25-16-14-24(15-17-25)37-35(44)46-36(2,3)4)48-34(39-31)41-19-18-23-9-7-10-26(27(23)21-41)32(43)40-33-38-28-11-5-6-12-29(28)47-33;1-35(2,3)46-34(44)36-22-10-7-11-23(19-22)45-18-8-15-28-29(31(42)43)38-33(48-28)40-17-16-21-9-6-12-24(25(21)20-40)30(41)39-32-37-26-13-4-5-14-27(26)47-32;1-19(37)28-27(10-5-17-39-22-13-11-21(32)12-14-22)41-31(34-28)36-16-15-20-6-4-7-23(24(20)18-36)29(38)35-30-33-25-8-2-3-9-26(25)40-30;1-20(36)28-27(15-8-18-38-22-10-3-2-4-11-22)40-31(33-28)35-17-16-21-9-7-12-23(24(21)19-35)29(37)34-30-32-25-13-5-6-14-26(25)39-30;1-19(36)27-26(10-5-17-38-21-11-14-31-15-12-21)40-30(33-27)35-16-13-20-6-4-7-22(23(20)18-35)28(37)34-29-32-24-8-2-3-9-25(24)39-29;1-18(35)25-24(11-5-14-34-15-6-13-29-34)38-28(31-25)33-16-12-19-7-4-8-20(21(19)17-33)26(36)32-27-30-22-9-2-3-10-23(22)37-27;1-13(27)18-12-29-22(24-18)26-10-9-14-5-4-6-15(16(14)11-26)20(28)25-21-23-17-7-2-3-8-19(17)30-21/h5-7,9-12,14-17H,8,13,18-21H2,1-4H3,(H,37,44)(H,38,40,43);4-7,9-14,19H,8,15-18,20H2,1-3H3,(H,36,44)(H,42,43)(H,37,39,41);2-4,6-9,11-14H,5,10,15-18,32H2,1H3,(H,33,35,38);2-7,9-14H,8,15-19H2,1H3,(H,32,34,37);2-4,6-9,11-12,14-15H,5,10,13,16-18H2,1H3,(H,32,34,37);2-4,6-10,13,15H,5,11-12,14,16-17H2,1H3,(H,30,32,36);2-8,12,27H,1,9-11H2,(H,23,25,28).
What are the key properties of 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate?
2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate has a molecular weight of 4085.16 g/mol, XLogP of 46.49, 59 rotatable bonds, 12 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-[3-(4-aminophenoxy)propyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyrazol-1-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-pyridin-4-ylsulfanylpropyl)-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid;N-(1,3-benzothiazol-2-yl)-2-[4-(1-hydroxyethenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl N-[4-[3-[4-acetyl-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]propoxy]phenyl]carbamate is sourced from PubChem (CID 159407415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).