1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide

C28H35ClN4O3Si — CID 69104053

IUPAC1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide
SMILESC[C@@H](CCC(c1ccc2oc(-c3ccc(Cl)cc3)nc2c1)n1cnc(C(N)=O)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H35ClN4O3Si/c1-18(36-37(5,6)28(2,3)4)7-13-24(33-16-23(26(30)34)31-17-33)20-10-14-25-22(15-20)32-27(35-25)19-8-11-21(29)12-9-19/h8-12,14-18,24H,7,13H2,1-6H3,(H2,30,34)/t18-,24?/m0/s1
InChIKeyWIUWYWJAEQHJLE-VEXWJQHLSA-N
MW539.15 g/mol
LogP7.22
Rot. Bonds9

About 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide

1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide (PubChem CID 69104053) has the molecular formula C28H35ClN4O3Si and a molecular weight of 539.15 g/mol. Its IUPAC name is 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide
PubChem CID69104053
Molecular FormulaC28H35ClN4O3Si
Molecular Weight539.15 g/mol
Exact Mass538.22
IUPAC Name1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide
SMILESC[C@@H](CCC(c1ccc2oc(-c3ccc(Cl)cc3)nc2c1)n1cnc(C(N)=O)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H35ClN4O3Si/c1-18(36-37(5,6)28(2,3)4)7-13-24(33-16-23(26(30)34)31-17-33)20-10-14-25-22(15-20)32-27(35-25)19-8-11-21(29)12-9-19/h8-12,14-18,24H,7,13H2,1-6H3,(H2,30,34)/t18-,24?/m0/s1
InChIKeyWIUWYWJAEQHJLE-VEXWJQHLSA-N
XLogP7.22
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.15
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutan-2-yl 2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 129318869
CID 170846881
CID 170846881
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]pentyl]imidazole-4-carboxamide
CID 22054901
2-(4-chlorophenoxy)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 3498048
1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide
CID 10186857
1-[(3R,4S)-1-[[6-(4-chlorophenyl)-2-pyridinyl]oxy]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
CID 10201023
2-(4-chlorophenyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53237443
1-[1-[2-(4-ethoxyphenyl)-1,3-benzoxazol-4-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
CID 85065761
1-[(3R,4S)-4-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-7-yl]pentan-3-yl]imidazole-4-carboxamide
CID 10288454
2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline
CID 960798
prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
CID 95909349

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide?
The IUPAC name of 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide (CID 69104053) is 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide is C[C@@H](CCC(c1ccc2oc(-c3ccc(Cl)cc3)nc2c1)n1cnc(C(N)=O)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide?
The InChIKey is WIUWYWJAEQHJLE-VEXWJQHLSA-N. The full InChI is InChI=1S/C28H35ClN4O3Si/c1-18(36-37(5,6)28(2,3)4)7-13-24(33-16-23(26(30)34)31-17-33)20-10-14-25-22(15-20)32-27(35-25)19-8-11-21(29)12-9-19/h8-12,14-18,24H,7,13H2,1-6H3,(H2,30,34)/t18-,24?/m0/s1.
What are the key properties of 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide?
1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide has a molecular weight of 539.15 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]pentyl]imidazole-4-carboxamide is sourced from PubChem (CID 69104053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).