4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione

C13H17N3O4S — CID 66061341

IUPAC4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione
SMILESCc1noc(C)c1CSCC(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C13H17N3O4S/c1-7-10(9(3)20-15-7)5-21-6-12(18)16-4-11(17)14-13(19)8(16)2/h8H,4-6H2,1-3H3,(H,14,17,19)
InChIKeyFASQESJTDZBMCX-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.40
Rot. Bonds4

About 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione

4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061341) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione
PubChem CID66061341
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione
SMILESCc1noc(C)c1CSCC(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C13H17N3O4S/c1-7-10(9(3)20-15-7)5-21-6-12(18)16-4-11(17)14-13(19)8(16)2/h8H,4-6H2,1-3H3,(H,14,17,19)
InChIKeyFASQESJTDZBMCX-UHFFFAOYSA-N
XLogP0.40
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione (CID 66061341) is 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione is Cc1noc(C)c1CSCC(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione?
The InChIKey is FASQESJTDZBMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-10(9(3)20-15-7)5-21-6-12(18)16-4-11(17)14-13(19)8(16)2/h8H,4-6H2,1-3H3,(H,14,17,19).
What are the key properties of 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione?
4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione has a molecular weight of 311.36 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).