1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide

C25H34ClN3O3SSi — CID 10301608

IUPAC1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccc(Cl)s2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C25H34ClN3O3SSi/c1-17(32-34(5,6)25(2,3)4)21(29-15-20(24(27)30)28-16-29)12-13-31-19-9-7-8-18(14-19)22-10-11-23(26)33-22/h7-11,14-17,21H,12-13H2,1-6H3,(H2,27,30)/t17-,21+/m0/s1
InChIKeyDKNAUFXVUVFPIY-LAUBAEHRSA-N
MW520.17 g/mol
LogP6.78
Rot. Bonds10

About 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide (PubChem CID 10301608) has the molecular formula C25H34ClN3O3SSi and a molecular weight of 520.17 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide
PubChem CID10301608
Molecular FormulaC25H34ClN3O3SSi
Molecular Weight520.17 g/mol
Exact Mass519.18
IUPAC Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccc(Cl)s2)c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C25H34ClN3O3SSi/c1-17(32-34(5,6)25(2,3)4)21(29-15-20(24(27)30)28-16-29)12-13-31-19-9-7-8-18(14-19)22-10-11-23(26)33-22/h7-11,14-17,21H,12-13H2,1-6H3,(H2,27,30)/t17-,21+/m0/s1
InChIKeyDKNAUFXVUVFPIY-LAUBAEHRSA-N
XLogP6.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.17
LogP ≤ 56.78
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-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide (CID 10301608) is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1cccc(-c2ccc(Cl)s2)c1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
The InChIKey is DKNAUFXVUVFPIY-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H34ClN3O3SSi/c1-17(32-34(5,6)25(2,3)4)21(29-15-20(24(27)30)28-16-29)12-13-31-19-9-7-8-18(14-19)22-10-11-23(26)33-22/h7-11,14-17,21H,12-13H2,1-6H3,(H2,27,30)/t17-,21+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide has a molecular weight of 520.17 g/mol, XLogP of 6.78, 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-[3-(5-chlorothiophen-2-yl)phenoxy]pentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10301608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).