[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol

C33H38ClFN2O3SSi — CID 86717852

About [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol (PubChem CID 86717852) has the molecular formula C33H38ClFN2O3SSi and a molecular weight of 625.28 g/mol. Its IUPAC name is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol.

Molecular Properties

• Compound Name: [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol
• PubChem CID: 86717852
• Molecular Formula: C33H38ClFN2O3SSi
• Molecular Weight: 625.28 g/mol
• Exact Mass: 624.20
• IUPAC Name: [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol
• SMILES: C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(O)c3cncs3)c(F)c2Cl)C[C@H](C)O1
• InChI: InChI=1S/C33H38ClFN2O3SSi/c1-22-18-37(19-23(2)40-22)31-24(16-27(30(35)29(31)34)32(38)28-17-36-21-41-28)20-39-42(33(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,21-23,32,38H,18-20H2,1-5H3/t22-,23+,32?
• InChIKey: JFQNEMRTAGYBKS-KYGBEAGPSA-N
• XLogP: 6.71
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.28
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol?

The IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol (CID 86717852) is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol.

What is the SMILES notation for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol?

The canonical SMILES for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(O)c3cncs3)c(F)c2Cl)C[C@H](C)O1.

What is the InChIKey of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol?

The InChIKey is JFQNEMRTAGYBKS-KYGBEAGPSA-N. The full InChI is InChI=1S/C33H38ClFN2O3SSi/c1-22-18-37(19-23(2)40-22)31-24(16-27(30(35)29(31)34)32(38)28-17-36-21-41-28)20-39-42(33(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,21-23,32,38H,18-20H2,1-5H3/t22-,23+,32?.

What are the key properties of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol?

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol has a molecular weight of 625.28 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-(1,3-thiazol-5-yl)methanol is sourced from PubChem (CID 86717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).