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

C9H15BN2O2S — CID 99866364

IUPAC[2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid
SMILESC[C@H]1CCCCN1c1nc(B(O)O)cs1
InChIInChI=1S/C9H15BN2O2S/c1-7-4-2-3-5-12(7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3/t7-/m0/s1
InChIKeyNHJWOQYAOPHKCJ-ZETCQYMHSA-N
MW226.11 g/mol
LogP0.20
Rot. Bonds2

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

[2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid (PubChem CID 99866364) has the molecular formula C9H15BN2O2S and a molecular weight of 226.11 g/mol. Its IUPAC name is [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid
PubChem CID99866364
Molecular FormulaC9H15BN2O2S
Molecular Weight226.11 g/mol
Exact Mass226.09
IUPAC Name[2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid
SMILESC[C@H]1CCCCN1c1nc(B(O)O)cs1
InChIInChI=1S/C9H15BN2O2S/c1-7-4-2-3-5-12(7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3/t7-/m0/s1
InChIKeyNHJWOQYAOPHKCJ-ZETCQYMHSA-N
XLogP0.20
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 ≤ 50.20
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-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid?
The IUPAC name of [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid (CID 99866364) is [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid.
What is the SMILES notation for [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid?
The canonical SMILES for [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid is C[C@H]1CCCCN1c1nc(B(O)O)cs1.
What is the InChIKey of [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid?
The InChIKey is NHJWOQYAOPHKCJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15BN2O2S/c1-7-4-2-3-5-12(7)9-11-8(6-15-9)10(13)14/h6-7,13-14H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid?
[2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid has a molecular weight of 226.11 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-methylpiperidin-1-yl]-1,3-thiazol-4-yl]boronic acid is sourced from PubChem (CID 99866364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).