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

C12H20N2OS — CID 116585108

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one
SMILESCCCCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C12H20N2OS/c1-2-3-4-5-6-7-11(15)10-9-16-12(8-13)14-10/h9H,2-8,13H2,1H3
InChIKeyDWHGYUUNJIVPHZ-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.14
Rot. Bonds8

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

1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one (PubChem CID 116585108) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one
PubChem CID116585108
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one
SMILESCCCCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C12H20N2OS/c1-2-3-4-5-6-7-11(15)10-9-16-12(8-13)14-10/h9H,2-8,13H2,1H3
InChIKeyDWHGYUUNJIVPHZ-UHFFFAOYSA-N
XLogP3.14
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.14
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
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
2-(6-Aminohexanoyl)-1,3-thiazole-4-carboxamide
CID 18788247
4-[4-(Cyclohexylacetyl)-1,3-thiazol-2-yl]piperidinium chloride
CID 67468256

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one (CID 116585108) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one is CCCCCCCC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one?
The InChIKey is DWHGYUUNJIVPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-2-3-4-5-6-7-11(15)10-9-16-12(8-13)14-10/h9H,2-8,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]octan-1-one has a molecular weight of 240.37 g/mol, XLogP of 3.14, 8 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]octan-1-one is sourced from PubChem (CID 116585108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).