2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C12H19N3O2S — CID 116634520

IUPAC2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESNc1nc(CC(=O)N2CCCCCC2CO)cs1
InChIInChI=1S/C12H19N3O2S/c13-12-14-9(8-18-12)6-11(17)15-5-3-1-2-4-10(15)7-16/h8,10,16H,1-7H2,(H2,13,14)
InChIKeyIVHSVKPLGLFXIL-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.03
Rot. Bonds3

About 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116634520) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116634520
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESNc1nc(CC(=O)N2CCCCCC2CO)cs1
InChIInChI=1S/C12H19N3O2S/c13-12-14-9(8-18-12)6-11(17)15-5-3-1-2-4-10(15)7-16/h8,10,16H,1-7H2,(H2,13,14)
InChIKeyIVHSVKPLGLFXIL-UHFFFAOYSA-N
XLogP1.03
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidin-2-yl]propanoic acid
CID 62800180
(2R)-1-[2-(2-amino-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 79034814
1-[4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]pyrrolidin-2-one;dihydrochloride
CID 119467711
2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634492
2-(2-amino-1,3-thiazol-4-yl)-N-[(1-methylpiperidin-2-yl)methyl]acetamide
CID 55120129
[1-[(2-amino-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 126981102
2-(2-amino-1,3-thiazol-4-yl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104967422
2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51499509
1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 116636251
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778842
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116634520) is 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is Nc1nc(CC(=O)N2CCCCCC2CO)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is IVHSVKPLGLFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-12-14-9(8-18-12)6-11(17)15-5-3-1-2-4-10(15)7-16/h8,10,16H,1-7H2,(H2,13,14).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 269.37 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116634520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).