N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide

C17H21BN2O3S — CID 123465393

IUPACN-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)c1cscn1
InChIInChI=1S/C17H21BN2O3S/c1-11-8-12(18-22-16(2,3)17(4,5)23-18)6-7-13(11)20-15(21)14-9-24-10-19-14/h6-10H,1-5H3,(H,20,21)
InChIKeyGACBQPUDOXPASU-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.00
Rot. Bonds3

About N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide

N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 123465393) has the molecular formula C17H21BN2O3S and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID123465393
Molecular FormulaC17H21BN2O3S
Molecular Weight344.25 g/mol
Exact Mass344.14
IUPAC NameN-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)c1cscn1
InChIInChI=1S/C17H21BN2O3S/c1-11-8-12(18-22-16(2,3)17(4,5)23-18)6-7-13(11)20-15(21)14-9-24-10-19-14/h6-10H,1-5H3,(H,20,21)
InChIKeyGACBQPUDOXPASU-UHFFFAOYSA-N
XLogP3.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 62045477
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid
CID 159977669
1,1-diethyl-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 156594435
N-(2,5-difluoro-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 103586232
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole
CID 131627676
N-(2,4-dinitrophenyl)-1,3-thiazole-4-carboxamide
CID 63047836
N-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 62045312
N-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 62046847
N-(5-amino-2-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 104814470
N-(2-chloro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66255718
N-(2-chloro-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55143825
N-(2-methylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 140776480

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 123465393) is N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)c1cscn1.
What is the InChIKey of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GACBQPUDOXPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3S/c1-11-8-12(18-22-16(2,3)17(4,5)23-18)6-7-13(11)20-15(21)14-9-24-10-19-14/h6-10H,1-5H3,(H,20,21).
What are the key properties of N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide?
N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 344.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123465393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).