2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde

C12H18N2OS — CID 115090061

IUPAC2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
SMILESCCN1CCC(Cc2ncc(CC=O)s2)C1
InChIInChI=1S/C12H18N2OS/c1-2-14-5-3-10(9-14)7-12-13-8-11(16-12)4-6-15/h6,8,10H,2-5,7,9H2,1H3
InChIKeyUXGRQVOXGVGIKT-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.77
Rot. Bonds5

About 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde

2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 115090061) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
PubChem CID115090061
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
SMILESCCN1CCC(Cc2ncc(CC=O)s2)C1
InChIInChI=1S/C12H18N2OS/c1-2-14-5-3-10(9-14)7-12-13-8-11(16-12)4-6-15/h6,8,10H,2-5,7,9H2,1H3
InChIKeyUXGRQVOXGVGIKT-UHFFFAOYSA-N
XLogP1.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]methanamine
CID 115090087
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]ethanamine
CID 115090123
1-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090127
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]-N-methylethanamine
CID 115090125
2-[2-(piperidin-4-ylmethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115090212
2-[2-(oxan-3-ylmethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091091
[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115087977
N,N-diethyl-5-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 60856533
2-(1-ethylpyrrolidin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 115089764
5-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-oxazol-4-amine
CID 115093385
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-oxazol-5-yl]acetic acid
CID 115085339
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde
CID 115090786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde (CID 115090061) is 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde is CCN1CCC(Cc2ncc(CC=O)s2)C1.
What is the InChIKey of 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
The InChIKey is UXGRQVOXGVGIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-14-5-3-10(9-14)7-12-13-8-11(16-12)4-6-15/h6,8,10H,2-5,7,9H2,1H3.
What are the key properties of 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde?
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 238.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115090061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).