1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one

C10H16N2OS — CID 116585261

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one
SMILESCCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-9(13)8-7-14-10(6-11)12-8/h7H,2-6,11H2,1H3
InChIKeyVNAIFVVZSYADSR-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.36
Rot. Bonds6

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one

1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one (PubChem CID 116585261) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one
PubChem CID116585261
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one
SMILESCCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-9(13)8-7-14-10(6-11)12-8/h7H,2-6,11H2,1H3
InChIKeyVNAIFVVZSYADSR-UHFFFAOYSA-N
XLogP2.36
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.36
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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Related Compounds

1-[2-(Aminomethyl)-1,3-thiazol-4-yl]ethan-1-one dihydrochloride
CID 167736669
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]ethan-1-one
CID 67967921
5,5,5-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
CID 105123358
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclopentyl)ethanone
CID 114225576
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-(2-Aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
CID 116585589
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
4-(2-Methyl-1,3-thiazol-4-yl)-4-oxobutanenitrile
CID 101663553

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one (CID 116585261) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one is CCCCCC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one?
The InChIKey is VNAIFVVZSYADSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-3-4-5-9(13)8-7-14-10(6-11)12-8/h7H,2-6,11H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one has a molecular weight of 212.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]hexan-1-one is sourced from PubChem (CID 116585261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).