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

C24H23N3O4 — CID 24996344

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESCc1cc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)on1
InChIInChI=1S/C24H23N3O4/c1-16-14-21(31-25-16)18-8-10-19(11-9-18)22(28)24(30)27-13-12-26(15-17(27)2)23(29)20-6-4-3-5-7-20/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m1/s1
InChIKeyHWKZMYRUZWHTJH-QGZVFWFLSA-N
MW417.47 g/mol
LogP3.21
Rot. Bonds4

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24996344) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24996344
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESCc1cc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)on1
InChIInChI=1S/C24H23N3O4/c1-16-14-21(31-25-16)18-8-10-19(11-9-18)22(28)24(30)27-13-12-26(15-17(27)2)23(29)20-6-4-3-5-7-20/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m1/s1
InChIKeyHWKZMYRUZWHTJH-QGZVFWFLSA-N
XLogP3.21
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
Morpholin-4-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093793
(3~{s})-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-Methyl-3-Phenyl-3~{h}-Isoindol-1-One
CID 78428091
Azepan-1-yl-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093742
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
Azepan-1-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093787
8-{[5-(4-Methylphenyl)-3-isoxazolyl]carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane
CID 1249903
5-methyl-3-phenyl-6-(p-[dimethylaminomethyl]phenyl)-isoxazolo[4,5-c]pyridin-4(5H)-one
CID 334509
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
5-benzyl-N-[(3S)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 127033642
N-cyclohexyl-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 3158158

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione (CID 24996344) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione is Cc1cc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)on1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is HWKZMYRUZWHTJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16-14-21(31-25-16)18-8-10-19(11-9-18)22(28)24(30)27-13-12-26(15-17(27)2)23(29)20-6-4-3-5-7-20/h3-11,14,17H,12-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 417.47 g/mol, XLogP of 3.21, 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-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24996344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).