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

C10H16N2OS — CID 116585114

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1csc(CN)n1
InChIInChI=1S/C10H16N2OS/c1-3-7(2)4-9(13)8-6-14-10(5-11)12-8/h6-7H,3-5,11H2,1-2H3
InChIKeyLXAJXHHAEYXNHH-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.22
Rot. Bonds5

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

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one (PubChem CID 116585114) 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]-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
PubChem CID116585114
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1csc(CN)n1
InChIInChI=1S/C10H16N2OS/c1-3-7(2)4-9(13)8-6-14-10(5-11)12-8/h6-7H,3-5,11H2,1-2H3
InChIKeyLXAJXHHAEYXNHH-UHFFFAOYSA-N
XLogP2.22
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-ethyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 79470567
2-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 66377502
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
2-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119727919
2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740649
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119779356
methyl (2S,3S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoate;hydrochloride
CID 119748437
2-(aminomethyl)-N-(2-hydroxy-3-methylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119784039
2-(aminomethyl)-N-(2,3-dimethylbutyl)-1,3-thiazole-4-carboxamide
CID 66380048
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
2-(aminomethyl)-N-ethylsulfonyl-1,3-thiazole-4-carboxamide
CID 103307161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one (CID 116585114) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one is CCC(C)CC(=O)c1csc(CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one?
The InChIKey is LXAJXHHAEYXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-3-7(2)4-9(13)8-6-14-10(5-11)12-8/h6-7H,3-5,11H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one has a molecular weight of 212.32 g/mol, XLogP of 2.22, 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]-3-methylpentan-1-one is sourced from PubChem (CID 116585114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).