N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide

C54H50N4O2SSi — CID 18433551

IUPACN-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide
SMILESCC(C)(C)[Si](Oc1ccc2cccc(N3CCC(NC(=S)Cc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)C3=O)c2c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H50N4O2SSi/c1-53(2,3)62(46-27-15-7-16-28-46,47-29-17-8-18-30-47)60-45-33-32-40-20-19-31-50(48(40)37-45)58-35-34-49(52(58)59)56-51(61)36-44-38-57(39-55-44)54(41-21-9-4-10-22-41,42-23-11-5-12-24-42)43-25-13-6-14-26-43/h4-33,37-39,49H,34-36H2,1-3H3,(H,56,61)
InChIKeyCPKXPJRSEXPTBB-UHFFFAOYSA-N
MW847.17 g/mol
LogP10.08
Rot. Bonds12

About N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide

N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide (PubChem CID 18433551) has the molecular formula C54H50N4O2SSi and a molecular weight of 847.17 g/mol. Its IUPAC name is N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide.

Molecular Properties

Compound NameN-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide
PubChem CID18433551
Molecular FormulaC54H50N4O2SSi
Molecular Weight847.17 g/mol
Exact Mass846.34
IUPAC NameN-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide
SMILESCC(C)(C)[Si](Oc1ccc2cccc(N3CCC(NC(=S)Cc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)C3=O)c2c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H50N4O2SSi/c1-53(2,3)62(46-27-15-7-16-28-46,47-29-17-8-18-30-47)60-45-33-32-40-20-19-31-50(48(40)37-45)58-35-34-49(52(58)59)56-51(61)36-44-38-57(39-55-44)54(41-21-9-4-10-22-41,42-23-11-5-12-24-42)43-25-13-6-14-26-43/h4-33,37-39,49H,34-36H2,1-3H3,(H,56,61)
InChIKeyCPKXPJRSEXPTBB-UHFFFAOYSA-N
XLogP10.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide?
The IUPAC name of N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide (CID 18433551) is N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide.
What is the SMILES notation for N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide?
The canonical SMILES for N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide is CC(C)(C)[Si](Oc1ccc2cccc(N3CCC(NC(=S)Cc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)C3=O)c2c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide?
The InChIKey is CPKXPJRSEXPTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N4O2SSi/c1-53(2,3)62(46-27-15-7-16-28-46,47-29-17-8-18-30-47)60-45-33-32-40-20-19-31-50(48(40)37-45)58-35-34-49(52(58)59)56-51(61)36-44-38-57(39-55-44)54(41-21-9-4-10-22-41,42-23-11-5-12-24-42)43-25-13-6-14-26-43/h4-33,37-39,49H,34-36H2,1-3H3,(H,56,61).
What are the key properties of N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide?
N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide has a molecular weight of 847.17 g/mol, XLogP of 10.08, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[tert-butyl(diphenyl)silyl]oxynaphthalen-1-yl]-2-oxopyrrolidin-3-yl]-2-(1-tritylimidazol-4-yl)ethanethioamide is sourced from PubChem (CID 18433551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).