2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C68H64N12O8S4 — CID 131976262

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(N4CCN(C(=O)Cc5cccc6nc(NC(=O)c7cccc8c7CN(c7nc(C(=O)O)c(CN9CCN(c%10ccccc%10)CC9)s7)CC8)sc56)CC4)cc3)s1)CC2
InChIInChI=1S/C68H64N12O8S4/c81-57(38-44-12-8-18-53-60(44)92-66(70-53)74-62(83)49-16-7-11-43-26-28-80(40-51(43)49)68-72-59(64(86)87)56(91-68)41-75-29-31-76(32-30-75)45-13-2-1-3-14-45)78-35-33-77(34-36-78)46-21-23-47(24-22-46)88-37-9-20-55-58(63(84)85)71-67(90-55)79-27-25-42-10-6-15-48(50(42)39-79)61(82)73-65-69-52-17-4-5-19-54(52)89-65/h1-8,10-19,21-24H,9,20,25-41H2,(H,84,85)(H,86,87)(H,69,73,82)(H,70,74,83)
InChIKeyIVYITDQXJHRNAG-UHFFFAOYSA-N
MW1305.60 g/mol
LogP11.07
Rot. Bonds19

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-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-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 131976262) has the molecular formula C68H64N12O8S4 and a molecular weight of 1305.60 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID131976262
Molecular FormulaC68H64N12O8S4
Molecular Weight1305.60 g/mol
Exact Mass1304.39
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(N4CCN(C(=O)Cc5cccc6nc(NC(=O)c7cccc8c7CN(c7nc(C(=O)O)c(CN9CCN(c%10ccccc%10)CC9)s7)CC8)sc56)CC4)cc3)s1)CC2
InChIInChI=1S/C68H64N12O8S4/c81-57(38-44-12-8-18-53-60(44)92-66(70-53)74-62(83)49-16-7-11-43-26-28-80(40-51(43)49)68-72-59(64(86)87)56(91-68)41-75-29-31-76(32-30-75)45-13-2-1-3-14-45)78-35-33-77(34-36-78)46-21-23-47(24-22-46)88-37-9-20-55-58(63(84)85)71-67(90-55)79-27-25-42-10-6-15-48(50(42)39-79)61(82)73-65-69-52-17-4-5-19-54(52)89-65/h1-8,10-19,21-24H,9,20,25-41H2,(H,84,85)(H,86,87)(H,69,73,82)(H,70,74,83)
InChIKeyIVYITDQXJHRNAG-UHFFFAOYSA-N
XLogP11.07
TPSA230.10 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.60
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

5-[3-[4-(3-aminoprop-2-enylideneamino)phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 149031316
methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 167519678
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 88858095
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
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46836304
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
CID 88858111
[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazol-4-yl] hydrogen carbonate
CID 118113640
methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate
CID 176906231
2-[8-[2-(1,3-benzothiazol-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)propyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 161001032
2-[5-[3-[4-(3-amino-4-cyano-1H-pyrazol-5-yl)phenoxy]propyl]-4-formyl-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 88859638
[2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(3-quinolin-8-yloxypropyl)-1,3-thiazol-4-yl] hydrogen carbonate
CID 118113616
3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 145416884

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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 131976262) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc(N4CCN(C(=O)Cc5cccc6nc(NC(=O)c7cccc8c7CN(c7nc(C(=O)O)c(CN9CCN(c%10ccccc%10)CC9)s7)CC8)sc56)CC4)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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IVYITDQXJHRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H64N12O8S4/c81-57(38-44-12-8-18-53-60(44)92-66(70-53)74-62(83)49-16-7-11-43-26-28-80(40-51(43)49)68-72-59(64(86)87)56(91-68)41-75-29-31-76(32-30-75)45-13-2-1-3-14-45)78-35-33-77(34-36-78)46-21-23-47(24-22-46)88-37-9-20-55-58(63(84)85)71-67(90-55)79-27-25-42-10-6-15-48(50(42)39-79)61(82)73-65-69-52-17-4-5-19-54(52)89-65/h1-8,10-19,21-24H,9,20,25-41H2,(H,84,85)(H,86,87)(H,69,73,82)(H,70,74,83).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-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-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1305.60 g/mol, XLogP of 11.07, 19 rotatable bonds, 4 hydrogen bond donors, and 19 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-[4-[2-[2-[[2-[4-carboxy-5-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-8-carbonyl]amino]-1,3-benzothiazol-7-yl]acetyl]piperazin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 131976262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).