1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone

C21H32N2O3Si — CID 174117969

IUPAC1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(c2nc3cc(O[Si](C)(C)C(C)(C)C)c(N)cc3o2)CC1
InChIInChI=1S/C21H32N2O3Si/c1-13(24)14-7-9-15(10-8-14)20-23-17-12-18(16(22)11-19(17)25-20)26-27(5,6)21(2,3)4/h11-12,14-15H,7-10,22H2,1-6H3
InChIKeyWPZZRCKWUKGHIU-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.66
Rot. Bonds4

About 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone

1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone (PubChem CID 174117969) has the molecular formula C21H32N2O3Si and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone
PubChem CID174117969
Molecular FormulaC21H32N2O3Si
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone
SMILESCC(=O)C1CCC(c2nc3cc(O[Si](C)(C)C(C)(C)C)c(N)cc3o2)CC1
InChIInChI=1S/C21H32N2O3Si/c1-13(24)14-7-9-15(10-8-14)20-23-17-12-18(16(22)11-19(17)25-20)26-27(5,6)21(2,3)4/h11-12,14-15H,7-10,22H2,1-6H3
InChIKeyWPZZRCKWUKGHIU-UHFFFAOYSA-N
XLogP5.66
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone (CID 174117969) is 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone is CC(=O)C1CCC(c2nc3cc(O[Si](C)(C)C(C)(C)C)c(N)cc3o2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone?
The InChIKey is WPZZRCKWUKGHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3Si/c1-13(24)14-7-9-15(10-8-14)20-23-17-12-18(16(22)11-19(17)25-20)26-27(5,6)21(2,3)4/h11-12,14-15H,7-10,22H2,1-6H3.
What are the key properties of 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone?
1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone has a molecular weight of 388.58 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone is sourced from PubChem (CID 174117969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).