4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde

C11H15ClN2O2S — CID 107393347

IUPAC4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCOC1(C)CCCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C11H15ClN2O2S/c1-11(16-2)4-3-5-14(7-11)10-13-9(12)8(6-15)17-10/h6H,3-5,7H2,1-2H3
InChIKeyCAKRFFWACVXLCA-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.61
Rot. Bonds3

About 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107393347) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID107393347
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCOC1(C)CCCN(c2nc(Cl)c(C=O)s2)C1
InChIInChI=1S/C11H15ClN2O2S/c1-11(16-2)4-3-5-14(7-11)10-13-9(12)8(6-15)17-10/h6H,3-5,7H2,1-2H3
InChIKeyCAKRFFWACVXLCA-UHFFFAOYSA-N
XLogP2.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 107393347) is 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde is COC1(C)CCCN(c2nc(Cl)c(C=O)s2)C1.
What is the InChIKey of 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is CAKRFFWACVXLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-11(16-2)4-3-5-14(7-11)10-13-9(12)8(6-15)17-10/h6H,3-5,7H2,1-2H3.
What are the key properties of 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 274.77 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methoxy-3-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107393347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).