3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one

C13H20N2OS — CID 123919714

IUPAC3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one
SMILESCC(CN1CCCCC1)C(=O)Cc1nccs1
InChIInChI=1S/C13H20N2OS/c1-11(10-15-6-3-2-4-7-15)12(16)9-13-14-5-8-17-13/h5,8,11H,2-4,6-7,9-10H2,1H3
InChIKeyQNZPLIYWROKSGZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.38
Rot. Bonds5

About 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one

3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 123919714) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID123919714
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one
SMILESCC(CN1CCCCC1)C(=O)Cc1nccs1
InChIInChI=1S/C13H20N2OS/c1-11(10-15-6-3-2-4-7-15)12(16)9-13-14-5-8-17-13/h5,8,11H,2-4,6-7,9-10H2,1H3
InChIKeyQNZPLIYWROKSGZ-UHFFFAOYSA-N
XLogP2.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one (CID 123919714) is 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one is CC(CN1CCCCC1)C(=O)Cc1nccs1.
What is the InChIKey of 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is QNZPLIYWROKSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-11(10-15-6-3-2-4-7-15)12(16)9-13-14-5-8-17-13/h5,8,11H,2-4,6-7,9-10H2,1H3.
What are the key properties of 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one?
3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 252.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-piperidin-1-yl-1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 123919714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).