1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione

C23H21N3O4 — CID 45272998

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C23H21N3O4/c1-16-14-25(22(28)19-5-3-2-4-6-19)11-12-26(16)23(29)21(27)18-9-7-17(8-10-18)20-13-24-15-30-20/h2-10,13,15-16H,11-12,14H2,1H3/t16-/m1/s1
InChIKeyIJQXJBBFUJLSDX-MRXNPFEDSA-N
MW403.44 g/mol
LogP2.90
Rot. Bonds4

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 45272998) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID45272998
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C23H21N3O4/c1-16-14-25(22(28)19-5-3-2-4-6-19)11-12-26(16)23(29)21(27)18-9-7-17(8-10-18)20-13-24-15-30-20/h2-10,13,15-16H,11-12,14H2,1H3/t16-/m1/s1
InChIKeyIJQXJBBFUJLSDX-MRXNPFEDSA-N
XLogP2.90
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (CID 45272998) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)cc1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is IJQXJBBFUJLSDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-16-14-25(22(28)19-5-3-2-4-6-19)11-12-26(16)23(29)21(27)18-9-7-17(8-10-18)20-13-24-15-30-20/h2-10,13,15-16H,11-12,14H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 403.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 45272998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).