1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone

C14H22N2OS2 — CID 52941450

IUPAC1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(SCCCN2CCCCC2)nc1C
InChIInChI=1S/C14H22N2OS2/c1-11-13(12(2)17)19-14(15-11)18-10-6-9-16-7-4-3-5-8-16/h3-10H2,1-2H3
InChIKeySJJJVOAWWXQIDM-UHFFFAOYSA-N
MW298.48 g/mol
LogP3.62
Rot. Bonds6

About 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone

1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 52941450) has the molecular formula C14H22N2OS2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone
PubChem CID52941450
Molecular FormulaC14H22N2OS2
Molecular Weight298.48 g/mol
Exact Mass298.12
IUPAC Name1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(SCCCN2CCCCC2)nc1C
InChIInChI=1S/C14H22N2OS2/c1-11-13(12(2)17)19-14(15-11)18-10-6-9-16-7-4-3-5-8-16/h3-10H2,1-2H3
InChIKeySJJJVOAWWXQIDM-UHFFFAOYSA-N
XLogP3.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone (CID 52941450) is 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(SCCCN2CCCCC2)nc1C.
What is the InChIKey of 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is SJJJVOAWWXQIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS2/c1-11-13(12(2)17)19-14(15-11)18-10-6-9-16-7-4-3-5-8-16/h3-10H2,1-2H3.
What are the key properties of 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone?
1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 298.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(3-piperidin-1-ylpropylsulfanyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 52941450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).