N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide

C13H18N4O4S — CID 672506

IUPACN-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N=C(SCC(=O)N2CCCCC2)NC1=O
InChIInChI=1S/C13H18N4O4S/c1-8(18)14-10-11(20)15-13(16-12(10)21)22-7-9(19)17-5-3-2-4-6-17/h10H,2-7H2,1H3,(H,14,18)(H,15,16,20,21)
InChIKeyWORHSIIWRPZQRV-UHFFFAOYSA-N
MW326.38 g/mol
LogP-0.75
Rot. Bonds3

About N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide

N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide (PubChem CID 672506) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide
PubChem CID672506
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC NameN-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N=C(SCC(=O)N2CCCCC2)NC1=O
InChIInChI=1S/C13H18N4O4S/c1-8(18)14-10-11(20)15-13(16-12(10)21)22-7-9(19)17-5-3-2-4-6-17/h10H,2-7H2,1H3,(H,14,18)(H,15,16,20,21)
InChIKeyWORHSIIWRPZQRV-UHFFFAOYSA-N
XLogP-0.75
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(5-Acetylamino-4,6-dioxo-1,4,5,6-tetrahydro-pyrimidin-2-ylsulfanyl)-N-cyclohexyl-acetamide
CID 646716
Acetamide, N-[3,4,5,6-tetrahydro-4,6-dioxo-2-[2-oxo-2-(1-piperidyl)ethylthio]-5-pyrimidinyl]-
CID 558452
N-[(5R)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide
CID 672507
6-(Hexylamino)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
CID 20477354
6-(Cyclohexylamino)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
CID 20477425
6-Piperazin-1-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-5,7-dione
CID 70529850
4-[2-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]acetyl]piperazin-2-one
CID 164529475
1,3-Bis(4-methylpiperazinyl)-2-(6-methyl-4-oxo(1,5,6-trihydropyrimidin-2-ylthi o))propane-1,3-dione
CID 4084833
2-(6-Methyl-4-oxo(1,5,6-trihydropyrimidin-2-ylthio))-1,3-dipiperidylpropane-1, 3-dione
CID 4184267
6-Methyl-2-[2-(4-methylpiperazinyl)-2-oxoethylthio]-1,5,6-trihydropyrimidin-4-one
CID 4391055
6-Methyl-2-(2-oxo-2-piperidylethylthio)-1,5,6-trihydropyrimidin-4-one
CID 4516449
(4R)-4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 28076811

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide (CID 672506) is N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide is CC(=O)N[C@@H]1C(=O)N=C(SCC(=O)N2CCCCC2)NC1=O.
What is the InChIKey of N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide?
The InChIKey is WORHSIIWRPZQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-8(18)14-10-11(20)15-13(16-12(10)21)22-7-9(19)17-5-3-2-4-6-17/h10H,2-7H2,1H3,(H,14,18)(H,15,16,20,21).
What are the key properties of N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide?
N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide has a molecular weight of 326.38 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-4,6-dioxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 672506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).