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

C20H28BN3O2S — CID 113249412

IUPAC2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESCC1(C)OB(c2cccc(CN3CCN(c4nccs4)CC3)c2)OC1(C)C
InChIInChI=1S/C20H28BN3O2S/c1-19(2)20(3,4)26-21(25-19)17-7-5-6-16(14-17)15-23-9-11-24(12-10-23)18-22-8-13-27-18/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyKWOJKJMUEASPCM-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.76
Rot. Bonds4

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

2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 113249412) has the molecular formula C20H28BN3O2S and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
PubChem CID113249412
Molecular FormulaC20H28BN3O2S
Molecular Weight385.34 g/mol
Exact Mass385.20
IUPAC Name2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
SMILESCC1(C)OB(c2cccc(CN3CCN(c4nccs4)CC3)c2)OC1(C)C
InChIInChI=1S/C20H28BN3O2S/c1-19(2)20(3,4)26-21(25-19)17-7-5-6-16(14-17)15-23-9-11-24(12-10-23)18-22-8-13-27-18/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyKWOJKJMUEASPCM-UHFFFAOYSA-N
XLogP2.76
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole (CID 113249412) is 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole is CC1(C)OB(c2cccc(CN3CCN(c4nccs4)CC3)c2)OC1(C)C.
What is the InChIKey of 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is KWOJKJMUEASPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BN3O2S/c1-19(2)20(3,4)26-21(25-19)17-7-5-6-16(14-17)15-23-9-11-24(12-10-23)18-22-8-13-27-18/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole?
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 385.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 113249412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).