methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C66H85FN8O8S2Si2 — CID 155593111

IUPACmethyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCC(CN2CCOCC2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C66H85FN8O8S2Si2/c1-48-44-58(70-71-60(48)69-63-75(47-80-42-43-86(10,11)12)54-30-19-20-31-56(54)84-63)74(36-22-25-50(46-73-37-40-79-41-38-73)83-87(66(5,6)7,51-26-15-13-16-27-51)52-28-17-14-18-29-52)62-68-59(61(76)78-9)57(85-62)32-23-39-81-55-34-33-49(45-53(55)67)24-21-35-72(8)64(77)82-65(2,3)4/h13-20,26-31,33-34,44-45,50H,22-23,25,32,35-43,46-47H2,1-12H3/b69-63-
InChIKeyZXQLHFKJXCFQQP-KPSTUBMCSA-N
MW1257.76 g/mol
LogP12.15
Rot. Bonds25

About methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155593111) has the molecular formula C66H85FN8O8S2Si2 and a molecular weight of 1257.76 g/mol. Its IUPAC name is methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155593111
Molecular FormulaC66H85FN8O8S2Si2
Molecular Weight1257.76 g/mol
Exact Mass1256.55
IUPAC Namemethyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCC(CN2CCOCC2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C66H85FN8O8S2Si2/c1-48-44-58(70-71-60(48)69-63-75(47-80-42-43-86(10,11)12)54-30-19-20-31-56(54)84-63)74(36-22-25-50(46-73-37-40-79-41-38-73)83-87(66(5,6)7,51-26-15-13-16-27-51)52-28-17-14-18-29-52)62-68-59(61(76)78-9)57(85-62)32-23-39-81-55-34-33-49(45-53(55)67)24-21-35-72(8)64(77)82-65(2,3)4/h13-20,26-31,33-34,44-45,50H,22-23,25,32,35-43,46-47H2,1-12H3/b69-63-
InChIKeyZXQLHFKJXCFQQP-KPSTUBMCSA-N
XLogP12.15
TPSA155.20 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.76
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155593111) is methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(CCCC(CN2CCOCC2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZXQLHFKJXCFQQP-KPSTUBMCSA-N. The full InChI is InChI=1S/C66H85FN8O8S2Si2/c1-48-44-58(70-71-60(48)69-63-75(47-80-42-43-86(10,11)12)54-30-19-20-31-56(54)84-63)74(36-22-25-50(46-73-37-40-79-41-38-73)83-87(66(5,6)7,51-26-15-13-16-27-51)52-28-17-14-18-29-52)62-68-59(61(76)78-9)57(85-62)32-23-39-81-55-34-33-49(45-53(55)67)24-21-35-72(8)64(77)82-65(2,3)4/h13-20,26-31,33-34,44-45,50H,22-23,25,32,35-43,46-47H2,1-12H3/b69-63-.
What are the key properties of methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1257.76 g/mol, XLogP of 12.15, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[tert-butyl(diphenyl)silyl]oxy-5-morpholin-4-ylpentyl]-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).