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

C27H40N4O5S2Si — CID 156697118

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

1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)urea (PubChem CID 156697118) has the molecular formula C27H40N4O5S2Si and a molecular weight of 592.86 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-cyclopropyl-6-propan-2-ylphenyl)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-cyclopropyl-6-propan-2-ylphenyl)urea
• PubChem CID: 156697118
• Molecular Formula: C27H40N4O5S2Si
• Molecular Weight: 592.86 g/mol
• Exact Mass: 592.22
• IUPAC Name: 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)urea
• SMILES: CC(C)c1cc(C#N)cc(C2CC2)c1NC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H40N4O5S2Si/c1-16(2)19-12-17(14-28)13-20(18-10-11-18)22(19)30-25(32)31-38(34,35)23-21(29-24(37-23)27(6,7)33)15-36-39(8,9)26(3,4)5/h12-13,16,18,33H,10-11,15H2,1-9H3,(H2,30,31,32)
• InChIKey: AGRPNTJXYAADLP-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 141.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.86
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-cyclopropyl-6-propan-2-ylphenyl)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-cyclopropyl-6-propan-2-ylphenyl)urea (CID 156697118) is 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)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-cyclopropyl-6-propan-2-ylphenyl)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-cyclopropyl-6-propan-2-ylphenyl)urea is CC(C)c1cc(C#N)cc(C2CC2)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-cyclopropyl-6-propan-2-ylphenyl)urea?

The InChIKey is AGRPNTJXYAADLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5S2Si/c1-16(2)19-12-17(14-28)13-20(18-10-11-18)22(19)30-25(32)31-38(34,35)23-21(29-24(37-23)27(6,7)33)15-36-39(8,9)26(3,4)5/h12-13,16,18,33H,10-11,15H2,1-9H3,(H2,30,31,32).

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-cyclopropyl-6-propan-2-ylphenyl)urea?

1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-(4-cyano-2-cyclopropyl-6-propan-2-ylphenyl)urea has a molecular weight of 592.86 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclopropyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 156697118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).