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'}

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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).