1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea

C32H54N4O7S2Si2 — CID 156697125

About 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea

1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea (PubChem CID 156697125) has the molecular formula C32H54N4O7S2Si2 and a molecular weight of 727.11 g/mol. Its IUPAC name is 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea
• PubChem CID: 156697125
• Molecular Formula: C32H54N4O7S2Si2
• Molecular Weight: 727.11 g/mol
• Exact Mass: 726.30
• IUPAC Name: 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea
• SMILES: CC(C)c1cc(C#N)cc(CCOCOCC[Si](C)(C)C)c1NC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H54N4O7S2Si2/c1-22(2)25-18-23(19-33)17-24(13-14-41-21-42-15-16-46(8,9)10)27(25)35-30(37)36-45(39,40)28-26(34-29(44-28)32(6,7)38)20-43-47(11,12)31(3,4)5/h17-18,22,38H,13-16,20-21H2,1-12H3,(H2,35,36,37)
• InChIKey: PTTIUJCFLLXAII-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 159.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.11
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea?

The IUPAC name of 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea (CID 156697125) is 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea.

What is the SMILES notation for 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea?

The canonical SMILES for 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea is CC(C)c1cc(C#N)cc(CCOCOCC[Si](C)(C)C)c1NC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea?

The InChIKey is PTTIUJCFLLXAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O7S2Si2/c1-22(2)25-18-23(19-33)17-24(13-14-41-21-42-15-16-46(8,9)10)27(25)35-30(37)36-45(39,40)28-26(34-29(44-28)32(6,7)38)20-43-47(11,12)31(3,4)5/h17-18,22,38H,13-16,20-21H2,1-12H3,(H2,35,36,37).

What are the key properties of 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea?

1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea has a molecular weight of 727.11 g/mol, XLogP of 7.27, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-2-propan-2-yl-6-[2-(2-trimethylsilylethoxymethoxy)ethyl]phenyl]urea is sourced from PubChem (CID 156697125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).