1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide

C41H54N2O3SSi — CID 164885009

About 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide

1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 164885009) has the molecular formula C41H54N2O3SSi and a molecular weight of 683.05 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 164885009
• Molecular Formula: C41H54N2O3SSi
• Molecular Weight: 683.05 g/mol
• Exact Mass: 682.36
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C23CCC(CN(C(=O)C4(O[Si](C)(C)C(C)(C)C)CCCCC4)c4cccc(C#Cc5nccs5)c4)(CC2)CC3)cc1C
• InChI: InChI=1S/C41H54N2O3SSi/c1-31-28-33(15-16-35(31)45-5)40-23-20-39(21-24-40,22-25-40)30-43(34-13-11-12-32(29-34)14-17-36-42-26-27-47-36)37(44)41(18-9-8-10-19-41)46-48(6,7)38(2,3)4/h11-13,15-16,26-29H,8-10,18-25,30H2,1-7H3
• InChIKey: XSZOIOZMJJYZDQ-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.05
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide (CID 164885009) is 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is COc1ccc(C23CCC(CN(C(=O)C4(O[Si](C)(C)C(C)(C)C)CCCCC4)c4cccc(C#Cc5nccs5)c4)(CC2)CC3)cc1C.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is XSZOIOZMJJYZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O3SSi/c1-31-28-33(15-16-35(31)45-5)40-23-20-39(21-24-40,22-25-40)30-43(34-13-11-12-32(29-34)14-17-36-42-26-27-47-36)37(44)41(18-9-8-10-19-41)46-48(6,7)38(2,3)4/h11-13,15-16,26-29H,8-10,18-25,30H2,1-7H3.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide?

1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 683.05 g/mol, XLogP of 10.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]oxy-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-(1,3-thiazol-2-yl)ethynyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164885009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).