5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione

C18H16Cl2N4O4 — CID 78890313

IUPAC5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)N2CCN(CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)on1
InChIInChI=1S/C18H16Cl2N4O4/c1-10-6-15(28-21-10)18(27)23-4-2-22(3-5-23)9-24-16(25)11-7-13(19)14(20)8-12(11)17(24)26/h6-8H,2-5,9H2,1H3
InChIKeyQBPJXWYQPQPGNC-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.30
Rot. Bonds3

About 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione

5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 78890313) has the molecular formula C18H16Cl2N4O4 and a molecular weight of 423.26 g/mol. Its IUPAC name is 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID78890313
Molecular FormulaC18H16Cl2N4O4
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Name5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESCc1cc(C(=O)N2CCN(CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)on1
InChIInChI=1S/C18H16Cl2N4O4/c1-10-6-15(28-21-10)18(27)23-4-2-22(3-5-23)9-24-16(25)11-7-13(19)14(20)8-12(11)17(24)26/h6-8H,2-5,9H2,1H3
InChIKeyQBPJXWYQPQPGNC-UHFFFAOYSA-N
XLogP2.30
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
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 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione (CID 78890313) is 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione is Cc1cc(C(=O)N2CCN(CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)CC2)on1.
What is the InChIKey of 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is QBPJXWYQPQPGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4/c1-10-6-15(28-21-10)18(27)23-4-2-22(3-5-23)9-24-16(25)11-7-13(19)14(20)8-12(11)17(24)26/h6-8H,2-5,9H2,1H3.
What are the key properties of 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 423.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 78890313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).