1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one

C13H20N2OS — CID 107010915

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C13H20N2OS/c1-3-4-5-6-7-8-12(16)11-9-17-13(15-11)10(2)14/h3,9-10H,1,4-8,14H2,2H3
InChIKeyQZVCDWJSXOLXAO-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.48
Rot. Bonds8

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one (PubChem CID 107010915) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
PubChem CID107010915
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C13H20N2OS/c1-3-4-5-6-7-8-12(16)11-9-17-13(15-11)10(2)14/h3,9-10H,1,4-8,14H2,2H3
InChIKeyQZVCDWJSXOLXAO-UHFFFAOYSA-N
XLogP3.48
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
CID 114225577
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585250
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
CID 116585303
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585538
1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585817
1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
CID 116585872
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]propan-1-one
CID 67482149
Ethene;1-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)ethanone
CID 143623539
3-Amino-1-(2-methyl-1,3-thiazol-4-yl)pentan-2-one
CID 82398150
4-Amino-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 82406541
3-Amino-1-(2-methyl-1,3-thiazol-4-YL)propan-1-one
CID 82412398
3-Amino-1-[2-(propan-2-yl)-1,3-thiazol-4-yl]propan-1-one
CID 82658179

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one (CID 107010915) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one is C=CCCCCCC(=O)c1csc(C(C)N)n1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
The InChIKey is QZVCDWJSXOLXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-4-5-6-7-8-12(16)11-9-17-13(15-11)10(2)14/h3,9-10H,1,4-8,14H2,2H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]oct-7-en-1-one is sourced from PubChem (CID 107010915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).