1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide

C25H35N3O3SSi — CID 10277833

IUPAC1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1ccccc1-c1cccs1)n1cnc(C(N)=O)c1
InChIInChI=1S/C25H35N3O3SSi/c1-18(31-33(5,6)25(2,3)4)21(28-16-20(24(26)29)27-17-28)13-14-30-22-11-8-7-10-19(22)23-12-9-15-32-23/h7-12,15-18,21H,13-14H2,1-6H3,(H2,26,29)/t18-,21+/m0/s1
InChIKeyVDAFZBIJVOYXGO-GHTZIAJQSA-N
MW485.73 g/mol
LogP6.13
Rot. Bonds10

About 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide (PubChem CID 10277833) has the molecular formula C25H35N3O3SSi and a molecular weight of 485.73 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide
PubChem CID10277833
Molecular FormulaC25H35N3O3SSi
Molecular Weight485.73 g/mol
Exact Mass485.22
IUPAC Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1ccccc1-c1cccs1)n1cnc(C(N)=O)c1
InChIInChI=1S/C25H35N3O3SSi/c1-18(31-33(5,6)25(2,3)4)21(28-16-20(24(26)29)27-17-28)13-14-30-22-11-8-7-10-19(22)23-12-9-15-32-23/h7-12,15-18,21H,13-14H2,1-6H3,(H2,26,29)/t18-,21+/m0/s1
InChIKeyVDAFZBIJVOYXGO-GHTZIAJQSA-N
XLogP6.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 56.13
H-Bond Donors ≤ 51
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 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide (CID 10277833) is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1ccccc1-c1cccs1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The InChIKey is VDAFZBIJVOYXGO-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H35N3O3SSi/c1-18(31-33(5,6)25(2,3)4)21(28-16-20(24(26)29)27-17-28)13-14-30-22-11-8-7-10-19(22)23-12-9-15-32-23/h7-12,15-18,21H,13-14H2,1-6H3,(H2,26,29)/t18-,21+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide has a molecular weight of 485.73 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-thiophen-2-ylphenoxy)pentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10277833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).