N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid

C16H21BFN3OS — CID 59542780

IUPACN-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid
SMILESCB(O)N(Cc1csc(N2CCCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H21BFN3OS/c1-17(22)21(15-7-5-13(18)6-8-15)11-14-12-23-16(19-14)20-9-3-2-4-10-20/h5-8,12,22H,2-4,9-11H2,1H3
InChIKeyVEMBNVNARYZMBP-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.39
Rot. Bonds5

About N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid

N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid (PubChem CID 59542780) has the molecular formula C16H21BFN3OS and a molecular weight of 333.24 g/mol. Its IUPAC name is N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid.

Molecular Properties

Compound NameN-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid
PubChem CID59542780
Molecular FormulaC16H21BFN3OS
Molecular Weight333.24 g/mol
Exact Mass333.15
IUPAC NameN-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid
SMILESCB(O)N(Cc1csc(N2CCCCC2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H21BFN3OS/c1-17(22)21(15-7-5-13(18)6-8-15)11-14-12-23-16(19-14)20-9-3-2-4-10-20/h5-8,12,22H,2-4,9-11H2,1H3
InChIKeyVEMBNVNARYZMBP-UHFFFAOYSA-N
XLogP3.39
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid?
The IUPAC name of N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid (CID 59542780) is N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid.
What is the SMILES notation for N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid?
The canonical SMILES for N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid is CB(O)N(Cc1csc(N2CCCCC2)n1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid?
The InChIKey is VEMBNVNARYZMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3OS/c1-17(22)21(15-7-5-13(18)6-8-15)11-14-12-23-16(19-14)20-9-3-2-4-10-20/h5-8,12,22H,2-4,9-11H2,1H3.
What are the key properties of N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid?
N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid has a molecular weight of 333.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-methyl-N-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]boronamidic acid is sourced from PubChem (CID 59542780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).