2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde

C11H14N2O2S — CID 90157352

IUPAC2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde
SMILESCC(=O)N1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C11H14N2O2S/c1-8(15)13-4-2-9(3-5-13)11-12-10(6-14)7-16-11/h6-7,9H,2-5H2,1H3
InChIKeyJJOXJYDPFBUHSF-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.68
Rot. Bonds2

About 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde

2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde (PubChem CID 90157352) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde
PubChem CID90157352
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde
SMILESCC(=O)N1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C11H14N2O2S/c1-8(15)13-4-2-9(3-5-13)11-12-10(6-14)7-16-11/h6-7,9H,2-5H2,1H3
InChIKeyJJOXJYDPFBUHSF-UHFFFAOYSA-N
XLogP1.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.68
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 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde (CID 90157352) is 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde is CC(=O)N1CCC(c2nc(C=O)cs2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde?
The InChIKey is JJOXJYDPFBUHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(15)13-4-2-9(3-5-13)11-12-10(6-14)7-16-11/h6-7,9H,2-5H2,1H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde?
2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 238.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 90157352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).