1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one

C13H20N2O3S — CID 166254626

IUPAC1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCC(O)(CO)C1)c1nccs1
InChIInChI=1S/C13H20N2O3S/c1-12(2,10-14-5-7-19-10)11(17)15-6-3-4-13(18,8-15)9-16/h5,7,16,18H,3-4,6,8-9H2,1-2H3
InChIKeyCSQKZSWZHZGARW-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.77
Rot. Bonds3

About 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one

1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 166254626) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one
PubChem CID166254626
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCC(O)(CO)C1)c1nccs1
InChIInChI=1S/C13H20N2O3S/c1-12(2,10-14-5-7-19-10)11(17)15-6-3-4-13(18,8-15)9-16/h5,7,16,18H,3-4,6,8-9H2,1-2H3
InChIKeyCSQKZSWZHZGARW-UHFFFAOYSA-N
XLogP0.77
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one with MolForge

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Related Compounds

tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[4-(methoxymethyl)-1,3-thiazol-5-yl]methanone
CID 166245568
[2-(ethylamino)pyrimidin-5-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56898987
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 99992334
[2-[cyclohexyl(methyl)amino]-3-pyridinyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 95716026
1-piperidin-1-yl-2-[[(2R)-2-(1,3-thiazol-2-yl)butan-2-yl]amino]ethanone
CID 95901357
methyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate
CID 116987083
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 95720301

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one (CID 166254626) is 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one is CC(C)(C(=O)N1CCCC(O)(CO)C1)c1nccs1.
What is the InChIKey of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is CSQKZSWZHZGARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-12(2,10-14-5-7-19-10)11(17)15-6-3-4-13(18,8-15)9-16/h5,7,16,18H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one?
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 284.38 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-methyl-2-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 166254626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).