2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide

C42H51N3O3SSi2 — CID 22243008

IUPAC2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)c1csc(N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1
InChIInChI=1S/C42H51N3O3SSi2/c1-41(2,3)50(34-20-12-8-13-21-34,35-22-14-9-15-23-35)47-29-28-44(7)39(46)38-32-49-40(43-38)45-30-33(31-45)48-51(42(4,5)6,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,32-33H,28-31H2,1-7H3
InChIKeyQTLBDQNLWHPTLS-UHFFFAOYSA-N
MW734.13 g/mol
LogP6.56
Rot. Bonds12

About 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide

2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 22243008) has the molecular formula C42H51N3O3SSi2 and a molecular weight of 734.13 g/mol. Its IUPAC name is 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID22243008
Molecular FormulaC42H51N3O3SSi2
Molecular Weight734.13 g/mol
Exact Mass733.32
IUPAC Name2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)c1csc(N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1
InChIInChI=1S/C42H51N3O3SSi2/c1-41(2,3)50(34-20-12-8-13-21-34,35-22-14-9-15-23-35)47-29-28-44(7)39(46)38-32-49-40(43-38)45-30-33(31-45)48-51(42(4,5)6,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,32-33H,28-31H2,1-7H3
InChIKeyQTLBDQNLWHPTLS-UHFFFAOYSA-N
XLogP6.56
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.13
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 22243008) is 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide is CN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)c1csc(N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)n1.
What is the InChIKey of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is QTLBDQNLWHPTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O3SSi2/c1-41(2,3)50(34-20-12-8-13-21-34,35-22-14-9-15-23-35)47-29-28-44(7)39(46)38-32-49-40(43-38)45-30-33(31-45)48-51(42(4,5)6,36-24-16-10-17-25-36)37-26-18-11-19-27-37/h8-27,32-33H,28-31H2,1-7H3.
What are the key properties of 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 734.13 g/mol, XLogP of 6.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 22243008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).