2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

C12H18N2O2S — CID 107509145

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CC(C)C(C)C2)sc1C=O
InChIInChI=1S/C12H18N2O2S/c1-8-4-14(5-9(8)2)12-13-10(7-16-3)11(6-15)17-12/h6,8-9H,4-5,7H2,1-3H3
InChIKeyRUADYWYHTQNFHC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.19
Rot. Bonds4

About 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107509145) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID107509145
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CC(C)C(C)C2)sc1C=O
InChIInChI=1S/C12H18N2O2S/c1-8-4-14(5-9(8)2)12-13-10(7-16-3)11(6-15)17-12/h6,8-9H,4-5,7H2,1-3H3
InChIKeyRUADYWYHTQNFHC-UHFFFAOYSA-N
XLogP2.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-2-(2-methylmorpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 107508936
4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107509111
2-[4-(dimethylamino)piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508976
4-(methoxymethyl)-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107508919
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509017
[2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 107510564
4-(methoxymethyl)-2-(3-methylmorpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 107508974
2-(2-azaspiro[4.4]nonan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 114279596
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509029
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 81469738
4-(methoxymethyl)-2-(4-methoxy-2-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 114221607
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509104

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (CID 107509145) is 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is COCc1nc(N2CC(C)C(C)C2)sc1C=O.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is RUADYWYHTQNFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8-4-14(5-9(8)2)12-13-10(7-16-3)11(6-15)17-12/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 254.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107509145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).