2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C59H61FN12O12S2 — CID 164864226

IUPAC2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN3CCN(C(=O)CCCC(=O)NCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)s1
InChIInChI=1S/C59H61FN12O12S2/c1-35-37-11-7-25-71(53(37)68-67-52(35)66-58-63-40-12-2-3-14-44(40)85-58)59-65-51(57(80)81)45(86-59)15-8-30-83-42-20-18-36(33-39(42)60)9-6-24-69-26-28-70(29-27-69)49(76)17-5-16-46(73)61-22-31-82-32-23-62-48(75)34-84-43-13-4-10-38-50(43)56(79)72(55(38)78)41-19-21-47(74)64-54(41)77/h2-4,10,12-14,18,20,33,41H,5,7-8,11,15-17,19,21-32,34H2,1H3,(H,61,73)(H,62,75)(H,80,81)(H,63,66,67)(H,64,74,77)
InChIKeyGZYCTRRTRVOITJ-UHFFFAOYSA-N
MW1213.34 g/mol
LogP4.92
Rot. Bonds24

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164864226) has the molecular formula C59H61FN12O12S2 and a molecular weight of 1213.34 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID164864226
Molecular FormulaC59H61FN12O12S2
Molecular Weight1213.34 g/mol
Exact Mass1212.40
IUPAC Name2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN3CCN(C(=O)CCCC(=O)NCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)s1
InChIInChI=1S/C59H61FN12O12S2/c1-35-37-11-7-25-71(53(37)68-67-52(35)66-58-63-40-12-2-3-14-44(40)85-58)59-65-51(57(80)81)45(86-59)15-8-30-83-42-20-18-36(33-39(42)60)9-6-24-69-26-28-70(29-27-69)49(76)17-5-16-46(73)61-22-31-82-32-23-62-48(75)34-84-43-13-4-10-38-50(43)56(79)72(55(38)78)41-19-21-47(74)64-54(41)77/h2-4,10,12-14,18,20,33,41H,5,7-8,11,15-17,19,21-32,34H2,1H3,(H,61,73)(H,62,75)(H,80,81)(H,63,66,67)(H,64,74,77)
InChIKeyGZYCTRRTRVOITJ-UHFFFAOYSA-N
XLogP4.92
TPSA297.12 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.34
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 164864226) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN3CCN(C(=O)CCCC(=O)NCCOCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GZYCTRRTRVOITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61FN12O12S2/c1-35-37-11-7-25-71(53(37)68-67-52(35)66-58-63-40-12-2-3-14-44(40)85-58)59-65-51(57(80)81)45(86-59)15-8-30-83-42-20-18-36(33-39(42)60)9-6-24-69-26-28-70(29-27-69)49(76)17-5-16-46(73)61-22-31-82-32-23-62-48(75)34-84-43-13-4-10-38-50(43)56(79)72(55(38)78)41-19-21-47(74)64-54(41)77/h2-4,10,12-14,18,20,33,41H,5,7-8,11,15-17,19,21-32,34H2,1H3,(H,61,73)(H,62,75)(H,80,81)(H,63,66,67)(H,64,74,77).
What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1213.34 g/mol, XLogP of 4.92, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[5-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164864226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).