1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one

C12H20N2OS — CID 116585789

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
SMILESCCCCCCC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C12H20N2OS/c1-3-4-5-6-7-11(15)10-8-16-12(14-10)9(2)13/h8-9H,3-7,13H2,1-2H3
InChIKeyYUEMLMWSEFIALE-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.32
Rot. Bonds7

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one (PubChem CID 116585789) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
PubChem CID116585789
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one
SMILESCCCCCCC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C12H20N2OS/c1-3-4-5-6-7-11(15)10-8-16-12(14-10)9(2)13/h8-9H,3-7,13H2,1-2H3
InChIKeyYUEMLMWSEFIALE-UHFFFAOYSA-N
XLogP3.32
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.32
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-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one (CID 116585789) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one is CCCCCCC(=O)c1csc(C(C)N)n1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one?
The InChIKey is YUEMLMWSEFIALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-4-5-6-7-11(15)10-8-16-12(14-10)9(2)13/h8-9H,3-7,13H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]heptan-1-one has a molecular weight of 240.37 g/mol, XLogP of 3.32, 7 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]heptan-1-one is sourced from PubChem (CID 116585789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).