1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

C19H23N3OS — CID 880829

IUPAC1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCCC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H23N3OS/c1-14-17(15(2)23)18(21-11-7-4-8-12-21)20-19(24)22(14)13-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyYXACLGLKHLBGDU-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.16
Rot. Bonds4

About 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 880829) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID880829
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCCCC2)nc(=S)n(Cc2ccccc2)c1C
InChIInChI=1S/C19H23N3OS/c1-14-17(15(2)23)18(21-11-7-4-8-12-21)20-19(24)22(14)13-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3
InChIKeyYXACLGLKHLBGDU-UHFFFAOYSA-N
XLogP4.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-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-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 880829) is 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCCCC2)nc(=S)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is YXACLGLKHLBGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-14-17(15(2)23)18(21-11-7-4-8-12-21)20-19(24)22(14)13-16-9-5-3-6-10-16/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3.
What are the key properties of 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 341.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-methyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 880829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).