N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide

C21H18N4O6 — CID 25181996

IUPACN-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1-c1cnco1
InChIInChI=1S/C21H18N4O6/c1-30-17-8-7-15(10-16(17)18-11-22-12-31-18)24-21(28)20(27)23-14-5-2-13(3-6-14)4-9-19(26)25-29/h2-12,29H,1H3,(H,23,27)(H,24,28)(H,25,26)/b9-4+
InChIKeyVROGJPDHTOEDJG-RUDMXATFSA-N
MW422.40 g/mol
LogP2.45
Rot. Bonds6

About N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide

N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide (PubChem CID 25181996) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
PubChem CID25181996
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC NameN-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1-c1cnco1
InChIInChI=1S/C21H18N4O6/c1-30-17-8-7-15(10-16(17)18-11-22-12-31-18)24-21(28)20(27)23-14-5-2-13(3-6-14)4-9-19(26)25-29/h2-12,29H,1H3,(H,23,27)(H,24,28)(H,25,26)/b9-4+
InChIKeyVROGJPDHTOEDJG-RUDMXATFSA-N
XLogP2.45
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
CID 25181995
(E)-N-hydroxy-3-[3-[[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 25181998
N-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
CID 25181994
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67046782
(E)-3-[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl]-N-hydroxyprop-2-enamide
CID 11068279
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 67047065
(E)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677867
N-[4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-4-ylprop-2-enamide
CID 103598249
(E)-3-(3,4-diethoxyphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]prop-2-enamide
CID 78890153
(E)-2-fluoro-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-phenylprop-2-enamide
CID 67047395
tert-butyl N-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]carbamate
CID 10181213
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide?
The IUPAC name of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide (CID 25181996) is N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide.
What is the SMILES notation for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide?
The canonical SMILES for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide is COc1ccc(NC(=O)C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1-c1cnco1.
What is the InChIKey of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide?
The InChIKey is VROGJPDHTOEDJG-RUDMXATFSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-30-17-8-7-15(10-16(17)18-11-22-12-31-18)24-21(28)20(27)23-14-5-2-13(3-6-14)4-9-19(26)25-29/h2-12,29H,1H3,(H,23,27)(H,24,28)(H,25,26)/b9-4+.
What are the key properties of N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide?
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide has a molecular weight of 422.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide is sourced from PubChem (CID 25181996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).