4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one

C13H20N2OS — CID 116890294

IUPAC4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one
SMILESCC(=O)CCc1csc(C2CCN(C)CC2)n1
InChIInChI=1S/C13H20N2OS/c1-10(16)3-4-12-9-17-13(14-12)11-5-7-15(2)8-6-11/h9,11H,3-8H2,1-2H3
InChIKeyXLYXGYPDYBDYST-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.47
Rot. Bonds4

About 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one

4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one (PubChem CID 116890294) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one
PubChem CID116890294
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one
SMILESCC(=O)CCc1csc(C2CCN(C)CC2)n1
InChIInChI=1S/C13H20N2OS/c1-10(16)3-4-12-9-17-13(14-12)11-5-7-15(2)8-6-11/h9,11H,3-8H2,1-2H3
InChIKeyXLYXGYPDYBDYST-UHFFFAOYSA-N
XLogP2.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-cyclobutyl-1,3-thiazol-4-yl)butan-2-one
CID 116890297
4-butyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole
CID 70641697
3-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087902
N-[[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 116888553
4-(4-propyl-1,3-thiazol-2-yl)cyclohexane-1-carboxylic acid
CID 116965847
2-methyl-4-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-4-yl]butan-2-amine
CID 116888539
5-[2-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]pentan-2-one
CID 160913974
1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentan-1-one
CID 67156872
2-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 116889189
3-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087775
ethyl 3-(2-cyclohexyl-1,3-thiazol-4-yl)propanoate
CID 103485101
ethyl 3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]propanoate
CID 103485368

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one?
The IUPAC name of 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one (CID 116890294) is 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one.
What is the SMILES notation for 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one?
The canonical SMILES for 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one is CC(=O)CCc1csc(C2CCN(C)CC2)n1.
What is the InChIKey of 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one?
The InChIKey is XLYXGYPDYBDYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(16)3-4-12-9-17-13(14-12)11-5-7-15(2)8-6-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one?
4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one has a molecular weight of 252.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]butan-2-one is sourced from PubChem (CID 116890294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).