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

C21H32N2O3Si — CID 174117969

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 Name: 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone
• PubChem CID: 174117969
• Molecular Formula: C21H32N2O3Si
• Molecular Weight: 388.58 g/mol
• Exact Mass: 388.22
• IUPAC Name: 1-[4-[6-amino-5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzoxazol-2-yl]cyclohexyl]ethanone
• SMILES: CC(=O)C1CCC(c2nc3cc(O[Si](C)(C)C(C)(C)C)c(N)cc3o2)CC1
• InChI: 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
• InChIKey: WPZZRCKWUKGHIU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 78.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).