2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

C12H16N2O2S — CID 107509029

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CC3CCC2C3)sc1C=O
InChIInChI=1S/C12H16N2O2S/c1-16-7-10-11(6-15)17-12(13-10)14-5-8-2-3-9(14)4-8/h6,8-9H,2-5,7H2,1H3
InChIKeyKMQOTLHYISNOFR-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.09
Rot. Bonds4

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107509029) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID107509029
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CC3CCC2C3)sc1C=O
InChIInChI=1S/C12H16N2O2S/c1-16-7-10-11(6-15)17-12(13-10)14-5-8-2-3-9(14)4-8/h6,8-9H,2-5,7H2,1H3
InChIKeyKMQOTLHYISNOFR-UHFFFAOYSA-N
XLogP2.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (CID 107509029) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is COCc1nc(N2CC3CCC2C3)sc1C=O.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is KMQOTLHYISNOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-7-10-11(6-15)17-12(13-10)14-5-8-2-3-9(14)4-8/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 252.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107509029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).