[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid

C9H15BN2O2S — CID 53398588

IUPAC[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid
SMILESCC1CCCN(c2nc(B(O)O)cs2)C1
InChIInChI=1S/C9H15BN2O2S/c1-7-3-2-4-12(5-7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3
InChIKeyDIIUKFDPKPMRCW-UHFFFAOYSA-N
MW226.11 g/mol
LogP0.06
Rot. Bonds2

About [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid

[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid (PubChem CID 53398588) has the molecular formula C9H15BN2O2S and a molecular weight of 226.11 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid
PubChem CID53398588
Molecular FormulaC9H15BN2O2S
Molecular Weight226.11 g/mol
Exact Mass226.09
IUPAC Name[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid
SMILESCC1CCCN(c2nc(B(O)O)cs2)C1
InChIInChI=1S/C9H15BN2O2S/c1-7-3-2-4-12(5-7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3
InChIKeyDIIUKFDPKPMRCW-UHFFFAOYSA-N
XLogP0.06
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 50.06
H-Bond Donors ≤ 52
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 [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid (CID 53398588) is [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid is CC1CCCN(c2nc(B(O)O)cs2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid?
The InChIKey is DIIUKFDPKPMRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O2S/c1-7-3-2-4-12(5-7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid?
[2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid has a molecular weight of 226.11 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-yl]boronic acid is sourced from PubChem (CID 53398588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).