2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H19N3O2S — CID 2350852

IUPAC2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC[C@H]1CCCCN1C(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-2-10-5-3-4-8-16(10)12(18)9-19-13-14-7-6-11(17)15-13/h6-7,10H,2-5,8-9H2,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeyXNBDEMQIXJRSTA-JTQLQIEISA-N
MW281.38 g/mol
LogP1.65
Rot. Bonds4

About 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 2350852) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID2350852
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC[C@H]1CCCCN1C(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C13H19N3O2S/c1-2-10-5-3-4-8-16(10)12(18)9-19-13-14-7-6-11(17)15-13/h6-7,10H,2-5,8-9H2,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeyXNBDEMQIXJRSTA-JTQLQIEISA-N
XLogP1.65
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762
1-[(2S)-2-ethylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 51916299
5-ethyl-2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135811661
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1460304
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 1432571
1-[(2R)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403913
1-[(2S)-2-ethylpiperidin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 2403911
1-(2-ethylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78763785
1-(2-ethylpiperidin-1-yl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 46677149
2-(3-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 18894939

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 2350852) is 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CC[C@H]1CCCCN1C(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XNBDEMQIXJRSTA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-10-5-3-4-8-16(10)12(18)9-19-13-14-7-6-11(17)15-13/h6-7,10H,2-5,8-9H2,1H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 281.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2350852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).