N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide

C18H22BrN5O2SSi — CID 90149320

IUPACN-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1-c1ccc(NC(=O)c2cscn2)cc1
InChIInChI=1S/C18H22BrN5O2SSi/c1-28(2,3)9-8-26-12-24-16(22-18(19)23-24)13-4-6-14(7-5-13)21-17(25)15-10-27-11-20-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25)
InChIKeyRBRZPBOIQUPLCK-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.73
Rot. Bonds8

About N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide

N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 90149320) has the molecular formula C18H22BrN5O2SSi and a molecular weight of 480.46 g/mol. Its IUPAC name is N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID90149320
Molecular FormulaC18H22BrN5O2SSi
Molecular Weight480.46 g/mol
Exact Mass479.04
IUPAC NameN-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1-c1ccc(NC(=O)c2cscn2)cc1
InChIInChI=1S/C18H22BrN5O2SSi/c1-28(2,3)9-8-26-12-24-16(22-18(19)23-24)13-4-6-14(7-5-13)21-17(25)15-10-27-11-20-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25)
InChIKeyRBRZPBOIQUPLCK-UHFFFAOYSA-N
XLogP4.73
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 75521087
N-[4-(2-amino-2-oxoethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 62045992
N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55143046
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
2-methylpropyl 4-(1,3-thiazole-4-carbonylamino)benzoate
CID 110437401
N-[4-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90149485
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 131938859
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123828522
3-bromo-N-[4-[pyrimidin-2-yl(2-trimethylsilylethoxymethyl)sulfamoyl]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxamide
CID 154407206
N-pyridin-4-yl-5-(1,3-thiazol-5-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxamide
CID 66854578
N-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 62046167
N-(3-amino-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 63024254

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 90149320) is N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide is C[Si](C)(C)CCOCn1nc(Br)nc1-c1ccc(NC(=O)c2cscn2)cc1.
What is the InChIKey of N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RBRZPBOIQUPLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2SSi/c1-28(2,3)9-8-26-12-24-16(22-18(19)23-24)13-4-6-14(7-5-13)21-17(25)15-10-27-11-20-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,25).
What are the key properties of N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 480.46 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90149320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).