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

C17H21BN2O3S — CID 123868798

IUPACN-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(NC(=O)c2nccs2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BN2O3S/c1-11-12(18-22-16(2,3)17(4,5)23-18)7-6-8-13(11)20-14(21)15-19-9-10-24-15/h6-10H,1-5H3,(H,20,21)
InChIKeyVMAYWJSLGQSZPT-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.00
Rot. Bonds3

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

N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide (PubChem CID 123868798) has the molecular formula C17H21BN2O3S and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
PubChem CID123868798
Molecular FormulaC17H21BN2O3S
Molecular Weight344.25 g/mol
Exact Mass344.14
IUPAC NameN-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
SMILESCc1c(NC(=O)c2nccs2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BN2O3S/c1-11-12(18-22-16(2,3)17(4,5)23-18)7-6-8-13(11)20-14(21)15-19-9-10-24-15/h6-10H,1-5H3,(H,20,21)
InChIKeyVMAYWJSLGQSZPT-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

4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 58728993
N-(2-hydroxyphenyl)-1,3-thiazole-2-carboxamide
CID 110467924
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 67061351
N-(2,5-dimethylphenyl)-1,3-thiazole-2-carboxamide
CID 110695993
N-(5-methylthiophen-2-yl)-1,3-thiazole-2-carboxamide
CID 146277087
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
N-(4-acetylphenyl)-1,3-thiazole-2-carboxamide
CID 110696027
N-[2-methyl-3-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]propanamide
CID 64993033
N-(2-methoxyethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 146170341
N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338560
4-bromo-3-nitro-1H-indole-7-carboxamide;N-[3-(7-carbamoyl-3-nitro-1H-indol-4-yl)-2-methylphenyl]-1,3-thiazole-2-carboxamide
CID 157120953

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide (CID 123868798) is N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide is Cc1c(NC(=O)c2nccs2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
The InChIKey is VMAYWJSLGQSZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3S/c1-11-12(18-22-16(2,3)17(4,5)23-18)7-6-8-13(11)20-14(21)15-19-9-10-24-15/h6-10H,1-5H3,(H,20,21).
What are the key properties of N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide?
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-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-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 123868798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).