1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide

C25H35N3O3SSi — CID 22054997

IUPAC1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC(CCCOc1cccc(-c2cccs2)c1)Cn1cnc(C(N)=O)c1
InChIInChI=1S/C25H35N3O3SSi/c1-25(2,3)33(4,5)31-21(16-28-17-22(24(26)29)27-18-28)11-7-13-30-20-10-6-9-19(15-20)23-12-8-14-32-23/h6,8-10,12,14-15,17-18,21H,7,11,13,16H2,1-5H3,(H2,26,29)
InChIKeyDALLEURUAMWBTF-UHFFFAOYSA-N
MW485.73 g/mol
LogP5.96
Rot. Bonds11

About 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide

1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide (PubChem CID 22054997) has the molecular formula C25H35N3O3SSi and a molecular weight of 485.73 g/mol. Its IUPAC name is 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide
PubChem CID22054997
Molecular FormulaC25H35N3O3SSi
Molecular Weight485.73 g/mol
Exact Mass485.22
IUPAC Name1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC(CCCOc1cccc(-c2cccs2)c1)Cn1cnc(C(N)=O)c1
InChIInChI=1S/C25H35N3O3SSi/c1-25(2,3)33(4,5)31-21(16-28-17-22(24(26)29)27-18-28)11-7-13-30-20-10-6-9-19(15-20)23-12-8-14-32-23/h6,8-10,12,14-15,17-18,21H,7,11,13,16H2,1-5H3,(H2,26,29)
InChIKeyDALLEURUAMWBTF-UHFFFAOYSA-N
XLogP5.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide?
The IUPAC name of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide (CID 22054997) is 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide is CC(C)(C)[Si](C)(C)OC(CCCOc1cccc(-c2cccs2)c1)Cn1cnc(C(N)=O)c1.
What is the InChIKey of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide?
The InChIKey is DALLEURUAMWBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3SSi/c1-25(2,3)33(4,5)31-21(16-28-17-22(24(26)29)27-18-28)11-7-13-30-20-10-6-9-19(15-20)23-12-8-14-32-23/h6,8-10,12,14-15,17-18,21H,7,11,13,16H2,1-5H3,(H2,26,29).
What are the key properties of 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide?
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide has a molecular weight of 485.73 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[tert-butyl(dimethyl)silyl]oxy-5-(3-thiophen-2-ylphenoxy)pentyl]imidazole-4-carboxamide is sourced from PubChem (CID 22054997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).