1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

C15H20N4OS2 — CID 43016805

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)C1
InChIInChI=1S/C15H20N4OS2/c1-10-6-11(2)8-18(7-10)13(20)9-19-14(16-17-15(19)21)12-4-3-5-22-12/h3-5,10-11H,6-9H2,1-2H3,(H,17,21)
InChIKeySLPJBIKHTAEESR-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.17
Rot. Bonds3

About 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 43016805) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
PubChem CID43016805
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)C1
InChIInChI=1S/C15H20N4OS2/c1-10-6-11(2)8-18(7-10)13(20)9-19-14(16-17-15(19)21)12-4-3-5-22-12/h3-5,10-11H,6-9H2,1-2H3,(H,17,21)
InChIKeySLPJBIKHTAEESR-UHFFFAOYSA-N
XLogP3.17
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone (CID 43016805) is 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone is CC1CC(C)CN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
The InChIKey is SLPJBIKHTAEESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-10-6-11(2)8-18(7-10)13(20)9-19-14(16-17-15(19)21)12-4-3-5-22-12/h3-5,10-11H,6-9H2,1-2H3,(H,17,21).
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 336.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 43016805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).