methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate

C22H40N2O5SSi — CID 174789482

About methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 174789482) has the molecular formula C22H40N2O5SSi and a molecular weight of 472.72 g/mol. Its IUPAC name is methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 174789482
• Molecular Formula: C22H40N2O5SSi
• Molecular Weight: 472.72 g/mol
• Exact Mass: 472.24
• IUPAC Name: methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1csc(C(CC(NC(=O)OC(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)n1
• InChI: InChI=1S/C22H40N2O5SSi/c1-14(2)15(24-20(26)28-21(3,4)5)12-17(29-31(10,11)22(6,7)8)18-23-16(13-30-18)19(25)27-9/h13-15,17H,12H2,1-11H3,(H,24,26)
• InChIKey: HOXUPTOCEXEQBO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate (CID 174789482) is methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(CC(NC(=O)OC(C)(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)n1.

What is the InChIKey of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is HOXUPTOCEXEQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O5SSi/c1-14(2)15(24-20(26)28-21(3,4)5)12-17(29-31(10,11)22(6,7)8)18-23-16(13-30-18)19(25)27-9/h13-15,17H,12H2,1-11H3,(H,24,26).

What are the key properties of methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate?

methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 472.72 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174789482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).