1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone

C11H18N2OS — CID 167544356

IUPAC1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
SMILESCCc1nc(CCCCN)sc1C(C)=O
InChIInChI=1S/C11H18N2OS/c1-3-9-11(8(2)14)15-10(13-9)6-4-5-7-12/h3-7,12H2,1-2H3
InChIKeyXKBBQJOWBKPMPE-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone

1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone (PubChem CID 167544356) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
PubChem CID167544356
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
SMILESCCc1nc(CCCCN)sc1C(C)=O
InChIInChI=1S/C11H18N2OS/c1-3-9-11(8(2)14)15-10(13-9)6-4-5-7-12/h3-7,12H2,1-2H3
InChIKeyXKBBQJOWBKPMPE-UHFFFAOYSA-N
XLogP2.19
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
1-(2-amino-4-ethyl-1,3-thiazol-5-yl)ethanone
CID 13485346
1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
CID 82430866
1-[4-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429925
1-[4-ethyl-2-[2-(2-fluorophenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429862
1-[4-(methoxymethyl)-2-propyl-1,3-thiazol-5-yl]ethanone
CID 82440170
1-[4-ethyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82429727
1-[4-ethyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428850
5-acetyl-2-butyl-1,3-thiazole-4-carboxylic acid
CID 106696405
2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
1-(4-ethyl-2-pentan-3-yl-1,3-thiazol-5-yl)ethanone
CID 82429689
1-[4-ethyl-2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanone
CID 82428810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone (CID 167544356) is 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone is CCc1nc(CCCCN)sc1C(C)=O.
What is the InChIKey of 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is XKBBQJOWBKPMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-9-11(8(2)14)15-10(13-9)6-4-5-7-12/h3-7,12H2,1-2H3.
What are the key properties of 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 226.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 167544356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).