3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione

C15H17N3O3S — CID 166594669

IUPAC3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione
SMILESO=C1CCC(SC2NC(=O)CC(c3ccccc3)N2)C(=O)N1
InChIInChI=1S/C15H17N3O3S/c19-12-7-6-11(14(21)17-12)22-15-16-10(8-13(20)18-15)9-4-2-1-3-5-9/h1-5,10-11,15-16H,6-8H2,(H,18,20)(H,17,19,21)
InChIKeyJZORKKAWBJISDH-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.66
Rot. Bonds3

About 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione

3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione (PubChem CID 166594669) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione
PubChem CID166594669
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione
SMILESO=C1CCC(SC2NC(=O)CC(c3ccccc3)N2)C(=O)N1
InChIInChI=1S/C15H17N3O3S/c19-12-7-6-11(14(21)17-12)22-15-16-10(8-13(20)18-15)9-4-2-1-3-5-9/h1-5,10-11,15-16H,6-8H2,(H,18,20)(H,17,19,21)
InChIKeyJZORKKAWBJISDH-UHFFFAOYSA-N
XLogP0.66
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione?
The IUPAC name of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione (CID 166594669) is 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione is O=C1CCC(SC2NC(=O)CC(c3ccccc3)N2)C(=O)N1.
What is the InChIKey of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione?
The InChIKey is JZORKKAWBJISDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-12-7-6-11(14(21)17-12)22-15-16-10(8-13(20)18-15)9-4-2-1-3-5-9/h1-5,10-11,15-16H,6-8H2,(H,18,20)(H,17,19,21).
What are the key properties of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione?
3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione has a molecular weight of 319.39 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]piperidine-2,6-dione is sourced from PubChem (CID 166594669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).