3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one

C13H20N2OS — CID 112642383

IUPAC3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one
SMILESCC(C)(C(=O)Cc1cncs1)N1CCCCC1
InChIInChI=1S/C13H20N2OS/c1-13(2,15-6-4-3-5-7-15)12(16)8-11-9-14-10-17-11/h9-10H,3-8H2,1-2H3
InChIKeyWPWXLZXBDYTQPW-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.52
Rot. Bonds4

About 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one

3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one (PubChem CID 112642383) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one
PubChem CID112642383
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one
SMILESCC(C)(C(=O)Cc1cncs1)N1CCCCC1
InChIInChI=1S/C13H20N2OS/c1-13(2,15-6-4-3-5-7-15)12(16)8-11-9-14-10-17-11/h9-10H,3-8H2,1-2H3
InChIKeyWPWXLZXBDYTQPW-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-3-hydroxy-1-(1,3-thiazol-5-yl)pentan-2-one
CID 103446921
4,4-dimethyl-1-(1,3-thiazol-5-yl)pentan-2-one
CID 112642314
1-(4-tert-butylcyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642355
3-methyl-3-pyrrolidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-amine
CID 112643281
[3-(azepan-1-yl)-3-methyl-1-(1,3-thiazol-5-yl)butan-2-yl]hydrazine
CID 105240294
3-ethoxy-3-ethyl-1-(1,3-thiazol-5-yl)pentan-2-one
CID 116747279
3-(diethylamino)-3-ethyl-1-(1,3-thiazol-5-yl)pentan-2-one
CID 112642392
1-(2,5-dimethylpyrazol-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79044913
1-(azepan-1-yl)-2-(1,3-thiazol-5-ylmethylamino)propan-1-one
CID 104589380
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 58374233
3-methyl-1-(4-methylphenyl)-3-pyrrolidin-1-ylbutan-2-one
CID 79056100
1-(1-methylcyclopropyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642434

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one?
The IUPAC name of 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one (CID 112642383) is 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one is CC(C)(C(=O)Cc1cncs1)N1CCCCC1.
What is the InChIKey of 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one?
The InChIKey is WPWXLZXBDYTQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,15-6-4-3-5-7-15)12(16)8-11-9-14-10-17-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one?
3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one has a molecular weight of 252.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one is sourced from PubChem (CID 112642383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).