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

C27H41FN4O5S2Si — CID 156697115

IUPAC1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41FN4O5S2Si/c1-15(2)18-12-17(13-29)21(28)20(16(3)4)22(18)31-25(33)32-39(35,36)23-19(30-24(38-23)27(8,9)34)14-37-40(10,11)26(5,6)7/h12,15-16,34H,14H2,1-11H3,(H2,31,32,33)
InChIKeyFVUOKUCXPZZUCN-UHFFFAOYSA-N
MW612.87 g/mol
LogP6.66
Rot. Bonds9

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

1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 156697115) has the molecular formula C27H41FN4O5S2Si and a molecular weight of 612.87 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-3-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID156697115
Molecular FormulaC27H41FN4O5S2Si
Molecular Weight612.87 g/mol
Exact Mass612.23
IUPAC Name1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cc(C#N)c(F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H41FN4O5S2Si/c1-15(2)18-12-17(13-29)21(28)20(16(3)4)22(18)31-25(33)32-39(35,36)23-19(30-24(38-23)27(8,9)34)14-37-40(10,11)26(5,6)7/h12,15-16,34H,14H2,1-11H3,(H2,31,32,33)
InChIKeyFVUOKUCXPZZUCN-UHFFFAOYSA-N
XLogP6.66
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.87
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-3-fluoro-2,6-di(propan-2-yl)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-3-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 156697115) is 1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)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-3-fluoro-2,6-di(propan-2-yl)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-3-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cc(C#N)c(F)c(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-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is FVUOKUCXPZZUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN4O5S2Si/c1-15(2)18-12-17(13-29)21(28)20(16(3)4)22(18)31-25(33)32-39(35,36)23-19(30-24(38-23)27(8,9)34)14-37-40(10,11)26(5,6)7/h12,15-16,34H,14H2,1-11H3,(H2,31,32,33).
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-3-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 612.87 g/mol, XLogP of 6.66, 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-3-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 156697115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).