1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione

C24H24N4O4 — CID 74382692

IUPAC1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESCON=C(c1ccccc1)N1CCN(C(=O)C(=O)c2ccc(-c3cnco3)cc2)C(C)C1
InChIInChI=1S/C24H24N4O4/c1-17-15-27(23(26-31-2)20-6-4-3-5-7-20)12-13-28(17)24(30)22(29)19-10-8-18(9-11-19)21-14-25-16-32-21/h3-11,14,16-17H,12-13,15H2,1-2H3
InChIKeySQEPZAZLBPMRQK-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione

1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (PubChem CID 74382692) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
PubChem CID74382692
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
SMILESCON=C(c1ccccc1)N1CCN(C(=O)C(=O)c2ccc(-c3cnco3)cc2)C(C)C1
InChIInChI=1S/C24H24N4O4/c1-17-15-27(23(26-31-2)20-6-4-3-5-7-20)12-13-28(17)24(30)22(29)19-10-8-18(9-11-19)21-14-25-16-32-21/h3-11,14,16-17H,12-13,15H2,1-2H3
InChIKeySQEPZAZLBPMRQK-UHFFFAOYSA-N
XLogP3.07
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione
CID 24994461
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
2-(4-benzoyl-2-methylpiperazin-1-yl)acetonitrile;1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(furan-2-yl)phenyl]ethane-1,2-dione;methyl 4-(furan-2-yl)benzoate
CID 162172843
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(1H-pyrrol-2-yl)phenyl]ethane-1,2-dione
CID 90920124
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]ethane-1,2-dione
CID 59007173
[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
CID 138998156
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
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
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 155505083
3-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257328

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione (CID 74382692) is 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is CON=C(c1ccccc1)N1CCN(C(=O)C(=O)c2ccc(-c3cnco3)cc2)C(C)C1.
What is the InChIKey of 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
The InChIKey is SQEPZAZLBPMRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-17-15-27(23(26-31-2)20-6-4-3-5-7-20)12-13-28(17)24(30)22(29)19-10-8-18(9-11-19)21-14-25-16-32-21/h3-11,14,16-17H,12-13,15H2,1-2H3.
What are the key properties of 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione?
1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione has a molecular weight of 432.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-methoxy-C-phenylcarbonimidoyl)-2-methylpiperazin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 74382692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).