2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C159H164N30O17S8 — CID 157228952

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCN(CCCCc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.CN1CCN(c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.Cc1c(CN2CCN(C)CC2)cnn1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4ccn(CCN5CCOCC5)c4)cc3)s1)CC2
InChIInChI=1S/C44H46N10O4S2.C40H42N8O4S2.C40H40N6O5S2.C35H36N6O4S2/c1-51-21-23-52(24-22-51)19-5-4-10-35-33-26-47-54(40(33)46-28-45-35)30-14-16-31(17-15-30)58-25-7-13-38-39(42(56)57)49-44(60-38)53-20-18-29-8-6-9-32(34(29)27-53)41(55)50-43-48-36-11-2-3-12-37(36)59-43;1-26-28(24-46-20-18-45(2)19-21-46)23-41-48(26)29-12-14-30(15-13-29)52-22-6-11-35-36(38(50)51)43-40(54-35)47-17-16-27-7-5-8-31(32(27)25-47)37(49)44-39-42-33-9-3-4-10-34(33)53-39;47-37(43-39-41-33-7-1-2-8-34(33)52-39)31-6-3-5-28-15-17-46(26-32(28)31)40-42-36(38(48)49)35(53-40)9-4-22-51-30-12-10-27(11-13-30)29-14-16-45(25-29)19-18-44-20-23-50-24-21-44;1-39-17-19-40(20-18-39)24-11-13-25(14-12-24)45-21-5-10-30-31(33(43)44)37-35(47-30)41-16-15-23-6-4-7-26(27(23)22-41)32(42)38-34-36-28-8-2-3-9-29(28)46-34/h2-3,6,8-9,11-12,14-17,26,28H,4-5,7,10,13,18-25,27H2,1H3,(H,56,57)(H,48,50,55);3-5,7-10,12-15,23H,6,11,16-22,24-25H2,1-2H3,(H,50,51)(H,42,44,49);1-3,5-8,10-14,16,25H,4,9,15,17-24,26H2,(H,48,49)(H,41,43,47);2-4,6-9,11-14H,5,10,15-22H2,1H3,(H,43,44)(H,36,38,42)
InChIKeyATWOHMNBWOBXBY-UHFFFAOYSA-N
MW3023.79 g/mol
LogP26.60
Rot. Bonds50

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 157228952) has the molecular formula C159H164N30O17S8 and a molecular weight of 3023.79 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID157228952
Molecular FormulaC159H164N30O17S8
Molecular Weight3023.79 g/mol
Exact Mass3021.07
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCN(CCCCc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.CN1CCN(c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.Cc1c(CN2CCN(C)CC2)cnn1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4ccn(CCN5CCOCC5)c4)cc3)s1)CC2
InChIInChI=1S/C44H46N10O4S2.C40H42N8O4S2.C40H40N6O5S2.C35H36N6O4S2/c1-51-21-23-52(24-22-51)19-5-4-10-35-33-26-47-54(40(33)46-28-45-35)30-14-16-31(17-15-30)58-25-7-13-38-39(42(56)57)49-44(60-38)53-20-18-29-8-6-9-32(34(29)27-53)41(55)50-43-48-36-11-2-3-12-37(36)59-43;1-26-28(24-46-20-18-45(2)19-21-46)23-41-48(26)29-12-14-30(15-13-29)52-22-6-11-35-36(38(50)51)43-40(54-35)47-17-16-27-7-5-8-31(32(27)25-47)37(49)44-39-42-33-9-3-4-10-34(33)53-39;47-37(43-39-41-33-7-1-2-8-34(33)52-39)31-6-3-5-28-15-17-46(26-32(28)31)40-42-36(38(48)49)35(53-40)9-4-22-51-30-12-10-27(11-13-30)29-14-16-45(25-29)19-18-44-20-23-50-24-21-44;1-39-17-19-40(20-18-39)24-11-13-25(14-12-24)45-21-5-10-30-31(33(43)44)37-35(47-30)41-16-15-23-6-4-7-26(27(23)22-41)32(42)38-34-36-28-8-2-3-9-29(28)46-34/h2-3,6,8-9,11-12,14-17,26,28H,4-5,7,10,13,18-25,27H2,1H3,(H,56,57)(H,48,50,55);3-5,7-10,12-15,23H,6,11,16-22,24-25H2,1-2H3,(H,50,51)(H,42,44,49);1-3,5-8,10-14,16,25H,4,9,15,17-24,26H2,(H,48,49)(H,41,43,47);2-4,6-9,11-14H,5,10,15-22H2,1H3,(H,43,44)(H,36,38,42)
InChIKeyATWOHMNBWOBXBY-UHFFFAOYSA-N
XLogP26.60
TPSA516.86 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds50
Heavy Atoms214
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003023.79
LogP ≤ 526.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 157228952) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN1CCN(CCCCc2ncnc3c2cnn3-c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.CN1CCN(c2ccc(OCCCc3sc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cc2)CC1.Cc1c(CN2CCN(C)CC2)cnn1-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(-c4ccn(CCN5CCOCC5)c4)cc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ATWOHMNBWOBXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10O4S2.C40H42N8O4S2.C40H40N6O5S2.C35H36N6O4S2/c1-51-21-23-52(24-22-51)19-5-4-10-35-33-26-47-54(40(33)46-28-45-35)30-14-16-31(17-15-30)58-25-7-13-38-39(42(56)57)49-44(60-38)53-20-18-29-8-6-9-32(34(29)27-53)41(55)50-43-48-36-11-2-3-12-37(36)59-43;1-26-28(24-46-20-18-45(2)19-21-46)23-41-48(26)29-12-14-30(15-13-29)52-22-6-11-35-36(38(50)51)43-40(54-35)47-17-16-27-7-5-8-31(32(27)25-47)37(49)44-39-42-33-9-3-4-10-34(33)53-39;47-37(43-39-41-33-7-1-2-8-34(33)52-39)31-6-3-5-28-15-17-46(26-32(28)31)40-42-36(38(48)49)35(53-40)9-4-22-51-30-12-10-27(11-13-30)29-14-16-45(25-29)19-18-44-20-23-50-24-21-44;1-39-17-19-40(20-18-39)24-11-13-25(14-12-24)45-21-5-10-30-31(33(43)44)37-35(47-30)41-16-15-23-6-4-7-26(27(23)22-41)32(42)38-34-36-28-8-2-3-9-29(28)46-34/h2-3,6,8-9,11-12,14-17,26,28H,4-5,7,10,13,18-25,27H2,1H3,(H,56,57)(H,48,50,55);3-5,7-10,12-15,23H,6,11,16-22,24-25H2,1-2H3,(H,50,51)(H,42,44,49);1-3,5-8,10-14,16,25H,4,9,15,17-24,26H2,(H,48,49)(H,41,43,47);2-4,6-9,11-14H,5,10,15-22H2,1H3,(H,43,44)(H,36,38,42).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 3023.79 g/mol, XLogP of 26.60, 50 rotatable bonds, 8 hydrogen bond donors, and 47 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-[5-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-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-[3-[4-[4-[4-(4-methylpiperazin-1-yl)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-[3-[4-(4-methylpiperazin-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-[3-[4-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 157228952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).