methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

C51H70FN9O6S2Si — CID 155592250

IUPACmethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCN2CCC(NC(=O)OC(C)(C)C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C51H70FN9O6S2Si/c1-36-33-44(56-57-46(36)55-49-61(35-65-31-32-70(8,9)10)40-18-11-12-19-42(40)68-49)60(27-14-13-26-59-28-23-38(24-29-59)53-50(63)67-51(2,3)4)48-54-45(47(62)64-7)43(69-48)20-16-30-66-41-22-21-37(34-39(41)52)17-15-25-58(5)6/h11-12,18-19,21-22,33-34,38H,13-14,16,20,23-32,35H2,1-10H3,(H,53,63)/b55-49-
InChIKeyWVRUPWHNBCXTFT-QUSZJBMESA-N
MW1016.40 g/mol
LogP9.56
Rot. Bonds21

About methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate

methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 155592250) has the molecular formula C51H70FN9O6S2Si and a molecular weight of 1016.40 g/mol. Its IUPAC name is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID155592250
Molecular FormulaC51H70FN9O6S2Si
Molecular Weight1016.40 g/mol
Exact Mass1015.46
IUPAC Namemethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCN2CCC(NC(=O)OC(C)(C)C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C51H70FN9O6S2Si/c1-36-33-44(56-57-46(36)55-49-61(35-65-31-32-70(8,9)10)40-18-11-12-19-42(40)68-49)60(27-14-13-26-59-28-23-38(24-29-59)53-50(63)67-51(2,3)4)48-54-45(47(62)64-7)43(69-48)20-16-30-66-41-22-21-37(34-39(41)52)17-15-25-58(5)6/h11-12,18-19,21-22,33-34,38H,13-14,16,20,23-32,35H2,1-10H3,(H,53,63)/b55-49-
InChIKeyWVRUPWHNBCXTFT-QUSZJBMESA-N
XLogP9.56
TPSA148.77 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.40
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 155592250) is methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(CCCCN2CCC(NC(=O)OC(C)(C)C)CC2)c2cc(C)c(/N=c3\sc4ccccc4n3COCC[Si](C)(C)C)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is WVRUPWHNBCXTFT-QUSZJBMESA-N. The full InChI is InChI=1S/C51H70FN9O6S2Si/c1-36-33-44(56-57-46(36)55-49-61(35-65-31-32-70(8,9)10)40-18-11-12-19-42(40)68-49)60(27-14-13-26-59-28-23-38(24-29-59)53-50(63)67-51(2,3)4)48-54-45(47(62)64-7)43(69-48)20-16-30-66-41-22-21-37(34-39(41)52)17-15-25-58(5)6/h11-12,18-19,21-22,33-34,38H,13-14,16,20,23-32,35H2,1-10H3,(H,53,63)/b55-49-.
What are the key properties of methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 1016.40 g/mol, XLogP of 9.56, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]butyl-[5-methyl-6-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).