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

C9H14N2OS — CID 116585109

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one
SMILESCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C9H14N2OS/c1-2-3-4-8(12)7-6-13-9(5-10)11-7/h6H,2-5,10H2,1H3
InChIKeyXBXRTEDSTFVCSM-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.97
Rot. Bonds5

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

1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one (PubChem CID 116585109) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one
PubChem CID116585109
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one
SMILESCCCCC(=O)c1csc(CN)n1
InChIInChI=1S/C9H14N2OS/c1-2-3-4-8(12)7-6-13-9(5-10)11-7/h6H,2-5,10H2,1H3
InChIKeyXBXRTEDSTFVCSM-UHFFFAOYSA-N
XLogP1.97
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
2-Methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
CID 91571440
4,4,4-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 105106853
5,5,5-Trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
CID 105123358
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one (CID 116585109) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one is CCCCC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one?
The InChIKey is XBXRTEDSTFVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-8(12)7-6-13-9(5-10)11-7/h6H,2-5,10H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]pentan-1-one has a molecular weight of 198.29 g/mol, XLogP of 1.97, 5 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]pentan-1-one is sourced from PubChem (CID 116585109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).