2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C185H179N33O15S12 — CID 161254770

IUPAC2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCOCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1ccc2cccnc21.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1ccnc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4ccc5cccnc54)cc3)s1)CC2
InChIInChI=1S/C37H30N6O4S2.C32H28N6O2S2.C30H33N5O2S2.C29H31N5O3S2.C29H31N5O2S2.C28H26N6O2S2/c44-34(41-36-39-29-9-1-2-10-30(29)48-36)27-8-3-6-23-16-19-42(22-28(23)27)37-40-32(35(45)46)31(49-37)11-5-21-47-26-14-12-25(13-15-26)43-20-17-24-7-4-18-38-33(24)43;1-20(39)28-27(12-6-16-37-17-14-22-8-5-15-33-29(22)37)42-32(35-28)38-18-13-21-7-4-9-23(24(21)19-38)30(40)36-31-34-25-10-2-3-11-26(25)41-31;1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29;1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28;1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28;1-18(35)25-24(10-5-13-33-15-12-29-17-33)38-28(31-25)34-14-11-19-6-4-7-20(21(19)16-34)26(36)32-27-30-22-8-2-3-9-23(22)37-27/h1-4,6-10,12-15,17-18,20H,5,11,16,19,21-22H2,(H,45,46)(H,39,41,44);2-5,7-11,14-15,17H,6,12-13,16,18-19H2,1H3,(H,34,36,40);3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37);2-4,6-9H,5,10-18H2,1H3,(H,30,32,36);2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36);2-4,6-9,12,15,17H,5,10-11,13-14,16H2,1H3,(H,30,32,36)
InChIKeyVBTHHMQMVLUTFC-UHFFFAOYSA-N
MW3489.49 g/mol
LogP36.99
Rot. Bonds50

About 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 161254770) has the molecular formula C185H179N33O15S12 and a molecular weight of 3489.49 g/mol. Its IUPAC name is 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID161254770
Molecular FormulaC185H179N33O15S12
Molecular Weight3489.49 g/mol
Exact Mass3486.09
IUPAC Name2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCOCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1ccc2cccnc21.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1ccnc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4ccc5cccnc54)cc3)s1)CC2
InChIInChI=1S/C37H30N6O4S2.C32H28N6O2S2.C30H33N5O2S2.C29H31N5O3S2.C29H31N5O2S2.C28H26N6O2S2/c44-34(41-36-39-29-9-1-2-10-30(29)48-36)27-8-3-6-23-16-19-42(22-28(23)27)37-40-32(35(45)46)31(49-37)11-5-21-47-26-14-12-25(13-15-26)43-20-17-24-7-4-18-38-33(24)43;1-20(39)28-27(12-6-16-37-17-14-22-8-5-15-33-29(22)37)42-32(35-28)38-18-13-21-7-4-9-23(24(21)19-38)30(40)36-31-34-25-10-2-3-11-26(25)41-31;1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29;1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28;1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28;1-18(35)25-24(10-5-13-33-15-12-29-17-33)38-28(31-25)34-14-11-19-6-4-7-20(21(19)16-34)26(36)32-27-30-22-8-2-3-9-23(22)37-27/h1-4,6-10,12-15,17-18,20H,5,11,16,19,21-22H2,(H,45,46)(H,39,41,44);2-5,7-11,14-15,17H,6,12-13,16,18-19H2,1H3,(H,34,36,40);3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37);2-4,6-9H,5,10-18H2,1H3,(H,30,32,36);2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36);2-4,6-9,12,15,17H,5,10-11,13-14,16H2,1H3,(H,30,32,36)
InChIKeyVBTHHMQMVLUTFC-UHFFFAOYSA-N
XLogP36.99
TPSA553.01 Ų
H-Bond Donors7
H-Bond Acceptors53
Rotatable Bonds50
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003489.49
LogP ≤ 536.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-{3-[4-(1h-Pyrazolo[3,4-D]pyrimidin-1-Yl)phenoxy]propyl}-1,3-Thiazole-4-Carboxylic Acid
CID 46836862
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46701726
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid
CID 46836111
2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(4-(3-(dimethylamino)propylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy)propyl)thiazole-4-carboxylic acid
CID 46836305
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46837053
CID 46836243
CID 46836243
2-[4-[2-[3-[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]-2-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]acetic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]ethoxy]-2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 170322547
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[[6-[3-(dimethylamino)prop-1-ynyl]-3-pyridinyl]oxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46836367
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-imidazol-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46836506
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46836642
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-isoquinolin-7-yloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 46836645
5-(3-(4-(2-amino-1H-benzo[d]imidazol-1-yl)phenoxy)propyl)-2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)thiazole-4-carboxylic acid
CID 46836649

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 161254770) is 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCCCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCN1CCOCC1.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1ccc2cccnc21.CC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCn1ccnc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-n4ccc5cccnc54)cc3)s1)CC2.
What is the InChIKey of 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VBTHHMQMVLUTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O4S2.C32H28N6O2S2.C30H33N5O2S2.C29H31N5O3S2.C29H31N5O2S2.C28H26N6O2S2/c44-34(41-36-39-29-9-1-2-10-30(29)48-36)27-8-3-6-23-16-19-42(22-28(23)27)37-40-32(35(45)46)31(49-37)11-5-21-47-26-14-12-25(13-15-26)43-20-17-24-7-4-18-38-33(24)43;1-20(39)28-27(12-6-16-37-17-14-22-8-5-15-33-29(22)37)42-32(35-28)38-18-13-21-7-4-9-23(24(21)19-38)30(40)36-31-34-25-10-2-3-11-26(25)41-31;1-20(36)27-26(13-8-17-34-15-5-2-6-16-34)39-30(32-27)35-18-14-21-9-7-10-22(23(21)19-35)28(37)33-29-31-24-11-3-4-12-25(24)38-29;1-19(35)26-25(10-5-12-33-14-16-37-17-15-33)39-29(31-26)34-13-11-20-6-4-7-21(22(20)18-34)27(36)32-28-30-23-8-2-3-9-24(23)38-28;1-19(35)26-25(12-7-16-33-14-4-5-15-33)38-29(31-26)34-17-13-20-8-6-9-21(22(20)18-34)27(36)32-28-30-23-10-2-3-11-24(23)37-28;1-18(35)25-24(10-5-13-33-15-12-29-17-33)38-28(31-25)34-14-11-19-6-4-7-20(21(19)16-34)26(36)32-27-30-22-8-2-3-9-23(22)37-27/h1-4,6-10,12-15,17-18,20H,5,11,16,19,21-22H2,(H,45,46)(H,39,41,44);2-5,7-11,14-15,17H,6,12-13,16,18-19H2,1H3,(H,34,36,40);3-4,7,9-12H,2,5-6,8,13-19H2,1H3,(H,31,33,37);2-4,6-9H,5,10-18H2,1H3,(H,30,32,36);2-3,6,8-11H,4-5,7,12-18H2,1H3,(H,30,32,36);2-4,6-9,12,15,17H,5,10-11,13-14,16H2,1H3,(H,30,32,36).
What are the key properties of 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 3489.49 g/mol, XLogP of 36.99, 50 rotatable bonds, 7 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-5-(3-imidazol-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-morpholin-4-ylpropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[4-acetyl-5-(3-piperidin-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-pyrrolidin-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-pyrrolo[2,3-b]pyridin-1-ylpropyl)-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-(4-pyrrolo[2,3-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161254770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).