1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde

C9H11BrN2OS — CID 79399200

IUPAC1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2nc(Br)cs2)C1
InChIInChI=1S/C9H11BrN2OS/c10-8-6-14-9(11-8)12-3-1-2-7(4-12)5-13/h5-7H,1-4H2
InChIKeySHPGTJGWQYSSBR-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.32
Rot. Bonds2

About 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde

1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde (PubChem CID 79399200) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde
PubChem CID79399200
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2nc(Br)cs2)C1
InChIInChI=1S/C9H11BrN2OS/c10-8-6-14-9(11-8)12-3-1-2-7(4-12)5-13/h5-7H,1-4H2
InChIKeySHPGTJGWQYSSBR-UHFFFAOYSA-N
XLogP2.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde (CID 79399200) is 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde is O=CC1CCCN(c2nc(Br)cs2)C1.
What is the InChIKey of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde?
The InChIKey is SHPGTJGWQYSSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c10-8-6-14-9(11-8)12-3-1-2-7(4-12)5-13/h5-7H,1-4H2.
What are the key properties of 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde?
1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde has a molecular weight of 275.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-thiazol-2-yl)piperidine-3-carbaldehyde is sourced from PubChem (CID 79399200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).