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

C24H23N3O5 — CID 24994461

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cnco1
InChIInChI=1S/C24H23N3O5/c1-16-14-26(23(29)17-6-4-3-5-7-17)10-11-27(16)24(30)22(28)18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h3-9,12-13,15-16H,10-11,14H2,1-2H3/t16-/m1/s1
InChIKeyVRZCKJFSNLNMGJ-MRXNPFEDSA-N
MW433.46 g/mol
LogP2.91
Rot. Bonds5

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

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 24994461) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID24994461
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cnco1
InChIInChI=1S/C24H23N3O5/c1-16-14-26(23(29)17-6-4-3-5-7-17)10-11-27(16)24(30)22(28)18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h3-9,12-13,15-16H,10-11,14H2,1-2H3/t16-/m1/s1
InChIKeyVRZCKJFSNLNMGJ-MRXNPFEDSA-N
XLogP2.91
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 74382692
3-methoxy-4-(1,3-oxazol-5-yl)benzoic acid
CID 23577995
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(5-methoxyquinolin-2-yl)ethane-1,2-dione
CID 5280294
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 59007173
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[2,6-dichloro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 59007142
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
CID 5280291
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-bromo-2-(dimethylamino)phenyl]ethane-1,2-dione
CID 24993835
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(7-hydroxy-4-nitropyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 70896407

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (CID 24994461) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-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-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cnco1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is VRZCKJFSNLNMGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-16-14-26(23(29)17-6-4-3-5-7-17)10-11-27(16)24(30)22(28)18-8-9-19(20(12-18)31-2)21-13-25-15-32-21/h3-9,12-13,15-16H,10-11,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 433.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 24994461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).