3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride

C13H21ClN2OS — CID 71692449

IUPAC3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1CCC(c2nccs2)CC1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10(2)9-12(16)15-6-3-11(4-7-15)13-14-5-8-17-13;/h5,8,10-11H,3-4,6-7,9H2,1-2H3;1H
InChIKeyAGMGBFVTOTXYLA-UHFFFAOYSA-N
MW288.84 g/mol
LogP3.32
Rot. Bonds3

About 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride

3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 71692449) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID71692449
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC Name3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)CC(=O)N1CCC(c2nccs2)CC1.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-10(2)9-12(16)15-6-3-11(4-7-15)13-14-5-8-17-13;/h5,8,10-11H,3-4,6-7,9H2,1-2H3;1H
InChIKeyAGMGBFVTOTXYLA-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride (CID 71692449) is 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride is CC(C)CC(=O)N1CCC(c2nccs2)CC1.Cl.
What is the InChIKey of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is AGMGBFVTOTXYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-10(2)9-12(16)15-6-3-11(4-7-15)13-14-5-8-17-13;/h5,8,10-11H,3-4,6-7,9H2,1-2H3;1H.
What are the key properties of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride?
3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 71692449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).