1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one

C12H15N3O2S — CID 61382896

IUPAC1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
SMILESCc1cnc(SCC(=O)N2CCC(=O)CC2)nc1
InChIInChI=1S/C12H15N3O2S/c1-9-6-13-12(14-7-9)18-8-11(17)15-4-2-10(16)3-5-15/h6-7H,2-5,8H2,1H3
InChIKeyNSCDPGJVEXZMAA-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.07
Rot. Bonds3

About 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one

1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one (PubChem CID 61382896) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
PubChem CID61382896
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
SMILESCc1cnc(SCC(=O)N2CCC(=O)CC2)nc1
InChIInChI=1S/C12H15N3O2S/c1-9-6-13-12(14-7-9)18-8-11(17)15-4-2-10(16)3-5-15/h6-7H,2-5,8H2,1H3
InChIKeyNSCDPGJVEXZMAA-UHFFFAOYSA-N
XLogP1.07
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
The IUPAC name of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one (CID 61382896) is 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one is Cc1cnc(SCC(=O)N2CCC(=O)CC2)nc1.
What is the InChIKey of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
The InChIKey is NSCDPGJVEXZMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-6-13-12(14-7-9)18-8-11(17)15-4-2-10(16)3-5-15/h6-7H,2-5,8H2,1H3.
What are the key properties of 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one?
1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one has a molecular weight of 265.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one is sourced from PubChem (CID 61382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).