N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C34H46F2N2O7S2Si — CID 162371101

IUPACN-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H46F2N2O7S2Si/c1-19(2)23-14-22(21-12-13-27-28(16-21)45-34(35,36)44-27)15-24(20(3)4)25(23)17-29(39)38-47(41,42)30-26(37-31(46-30)33(8,9)40)18-43-48(10,11)32(5,6)7/h12-16,19-20,40H,17-18H2,1-11H3,(H,38,39)
InChIKeyJNGBUVZOMSOOPE-UHFFFAOYSA-N
MW724.97 g/mol
LogP8.18
Rot. Bonds11

About N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 162371101) has the molecular formula C34H46F2N2O7S2Si and a molecular weight of 724.97 g/mol. Its IUPAC name is N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID162371101
Molecular FormulaC34H46F2N2O7S2Si
Molecular Weight724.97 g/mol
Exact Mass724.25
IUPAC NameN-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H46F2N2O7S2Si/c1-19(2)23-14-22(21-12-13-27-28(16-21)45-34(35,36)44-27)15-24(20(3)4)25(23)17-29(39)38-47(41,42)30-26(37-31(46-30)33(8,9)40)18-43-48(10,11)32(5,6)7/h12-16,19-20,40H,17-18H2,1-11H3,(H,38,39)
InChIKeyJNGBUVZOMSOOPE-UHFFFAOYSA-N
XLogP8.18
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 162371101) is N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is JNGBUVZOMSOOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F2N2O7S2Si/c1-19(2)23-14-22(21-12-13-27-28(16-21)45-34(35,36)44-27)15-24(20(3)4)25(23)17-29(39)38-47(41,42)30-26(37-31(46-30)33(8,9)40)18-43-48(10,11)32(5,6)7/h12-16,19-20,40H,17-18H2,1-11H3,(H,38,39).
What are the key properties of N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 724.97 g/mol, XLogP of 8.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 162371101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).