methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

C29H44FN3O4SSi — CID 155592295

IUPACmethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCCCO[Si](C)(C)C(C)(C)C)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C29H44FN3O4SSi/c1-29(2,3)39(7,8)37-20-10-9-17-31-28-32-26(27(34)35-6)25(38-28)14-12-19-36-24-16-15-22(21-23(24)30)13-11-18-33(4)5/h15-16,21H,9-10,12,14,17-20H2,1-8H3,(H,31,32)
InChIKeyJJZZFKFZLQZQMW-UHFFFAOYSA-N
MW577.84 g/mol
LogP6.21
Rot. Bonds14

About methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592295) has the molecular formula C29H44FN3O4SSi and a molecular weight of 577.84 g/mol. Its IUPAC name is methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155592295
Molecular FormulaC29H44FN3O4SSi
Molecular Weight577.84 g/mol
Exact Mass577.28
IUPAC Namemethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCCCO[Si](C)(C)C(C)(C)C)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C29H44FN3O4SSi/c1-29(2,3)39(7,8)37-20-10-9-17-31-28-32-26(27(34)35-6)25(38-28)14-12-19-36-24-16-15-22(21-23(24)30)13-11-18-33(4)5/h15-16,21H,9-10,12,14,17-20H2,1-8H3,(H,31,32)
InChIKeyJJZZFKFZLQZQMW-UHFFFAOYSA-N
XLogP6.21
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155592295) is methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCCCO[Si](C)(C)C(C)(C)C)sc1CCCOc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JJZZFKFZLQZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN3O4SSi/c1-29(2,3)39(7,8)37-20-10-9-17-31-28-32-26(27(34)35-6)25(38-28)14-12-19-36-24-16-15-22(21-23(24)30)13-11-18-33(4)5/h15-16,21H,9-10,12,14,17-20H2,1-8H3,(H,31,32).
What are the key properties of methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 577.84 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).