1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone

C17H20N4OS — CID 58904884

IUPAC1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCC1CCN(C(=O)CSc2nccc(-c3ccccn3)n2)CC1
InChIInChI=1S/C17H20N4OS/c1-13-6-10-21(11-7-13)16(22)12-23-17-19-9-5-15(20-17)14-4-2-3-8-18-14/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyLNOQNZOBRALAPE-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone

1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 58904884) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID58904884
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCC1CCN(C(=O)CSc2nccc(-c3ccccn3)n2)CC1
InChIInChI=1S/C17H20N4OS/c1-13-6-10-21(11-7-13)16(22)12-23-17-19-9-5-15(20-17)14-4-2-3-8-18-14/h2-5,8-9,13H,6-7,10-12H2,1H3
InChIKeyLNOQNZOBRALAPE-UHFFFAOYSA-N
XLogP2.89
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone (CID 58904884) is 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone is CC1CCN(C(=O)CSc2nccc(-c3ccccn3)n2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is LNOQNZOBRALAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-13-6-10-21(11-7-13)16(22)12-23-17-19-9-5-15(20-17)14-4-2-3-8-18-14/h2-5,8-9,13H,6-7,10-12H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone?
1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 328.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 58904884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).