2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide

C17H21BN2O4S — CID 148802521

IUPAC2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccc(CNC(=O)c3ccc[nH]c3=O)s2)OC1(C)C
InChIInChI=1S/C17H21BN2O4S/c1-16(2)17(3,4)24-18(23-16)13-8-7-11(25-13)10-20-15(22)12-6-5-9-19-14(12)21/h5-9H,10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyOOHTYSCKQNAABY-UHFFFAOYSA-N
MW360.24 g/mol
LogP1.67
Rot. Bonds4

About 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide

2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide (PubChem CID 148802521) has the molecular formula C17H21BN2O4S and a molecular weight of 360.24 g/mol. Its IUPAC name is 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
PubChem CID148802521
Molecular FormulaC17H21BN2O4S
Molecular Weight360.24 g/mol
Exact Mass360.13
IUPAC Name2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccc(CNC(=O)c3ccc[nH]c3=O)s2)OC1(C)C
InChIInChI=1S/C17H21BN2O4S/c1-16(2)17(3,4)24-18(23-16)13-8-7-11(25-13)10-20-15(22)12-6-5-9-19-14(12)21/h5-9H,10H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyOOHTYSCKQNAABY-UHFFFAOYSA-N
XLogP1.67
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide (CID 148802521) is 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide is CC1(C)OB(c2ccc(CNC(=O)c3ccc[nH]c3=O)s2)OC1(C)C.
What is the InChIKey of 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
The InChIKey is OOHTYSCKQNAABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O4S/c1-16(2)17(3,4)24-18(23-16)13-8-7-11(25-13)10-20-15(22)12-6-5-9-19-14(12)21/h5-9H,10H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide has a molecular weight of 360.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 148802521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).