2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole

C21H28BN3O2S — CID 139014702

IUPAC2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole
SMILESCC1(C)OB(C23CCN(Cc4cnc(-c5ccccn5)s4)CC2C3)OC1(C)C
InChIInChI=1S/C21H28BN3O2S/c1-19(2)20(3,4)27-22(26-19)21-8-10-25(13-15(21)11-21)14-16-12-24-18(28-16)17-7-5-6-9-23-17/h5-7,9,12,15H,8,10-11,13-14H2,1-4H3
InChIKeyAENWDBGASTXHIN-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.26
Rot. Bonds4

About 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole

2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole (PubChem CID 139014702) has the molecular formula C21H28BN3O2S and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole
PubChem CID139014702
Molecular FormulaC21H28BN3O2S
Molecular Weight397.35 g/mol
Exact Mass397.20
IUPAC Name2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole
SMILESCC1(C)OB(C23CCN(Cc4cnc(-c5ccccn5)s4)CC2C3)OC1(C)C
InChIInChI=1S/C21H28BN3O2S/c1-19(2)20(3,4)27-22(26-19)21-8-10-25(13-15(21)11-21)14-16-12-24-18(28-16)17-7-5-6-9-23-17/h5-7,9,12,15H,8,10-11,13-14H2,1-4H3
InChIKeyAENWDBGASTXHIN-UHFFFAOYSA-N
XLogP4.26
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole with MolForge

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

Launch Full Analysis

Related Compounds

[4-hydroxy-1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-methylcarbamic acid
CID 66990026
chloromethane;[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methanamine
CID 159437389
[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methanamine;trihydrochloride
CID 66989375
methyl-[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]carbamic acid
CID 66989505
4-[2-(dimethylamino)ethyl]-2-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]cyclohexa-2,4-dien-1-one
CID 173108769
1-(2-pyridin-2-yl-1,3-thiazol-5-yl)propan-2-one
CID 115091334
2-[(2S)-1-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 92764625
5-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-2-pyridin-2-yl-1,3-thiazole;hydrochloride
CID 120768801
N-[4-methyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]acetamide
CID 134809052
2-methyl-N-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 55070550
4-amino-5-cyano-6-(3-hydroxyazetidin-1-yl)-N-[[1-[(2-pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 58504107
5-(azidomethyl)-2-pyridin-2-yl-1,3-thiazole
CID 126697357

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole (CID 139014702) is 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole is CC1(C)OB(C23CCN(Cc4cnc(-c5ccccn5)s4)CC2C3)OC1(C)C.
What is the InChIKey of 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole?
The InChIKey is AENWDBGASTXHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN3O2S/c1-19(2)20(3,4)27-22(26-19)21-8-10-25(13-15(21)11-21)14-16-12-24-18(28-16)17-7-5-6-9-23-17/h5-7,9,12,15H,8,10-11,13-14H2,1-4H3.
What are the key properties of 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole?
2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole has a molecular weight of 397.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-5-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 139014702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).