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

C22H20N4O6 — CID 25181995

IUPACN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)cc1-c1cnco1
InChIInChI=1S/C22H20N4O6/c1-31-18-8-7-16(10-17(18)19-12-23-13-32-19)25-22(29)21(28)24-11-15-4-2-14(3-5-15)6-9-20(27)26-30/h2-10,12-13,30H,11H2,1H3,(H,24,28)(H,25,29)(H,26,27)/b9-6+
InChIKeyUVKUPKPZIOEIDV-RMKNXTFCSA-N
MW436.42 g/mol
LogP2.12
Rot. Bonds7

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

N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide (PubChem CID 25181995) has the molecular formula C22H20N4O6 and a molecular weight of 436.42 g/mol. Its IUPAC name is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
PubChem CID25181995
Molecular FormulaC22H20N4O6
Molecular Weight436.42 g/mol
Exact Mass436.14
IUPAC NameN-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)cc1-c1cnco1
InChIInChI=1S/C22H20N4O6/c1-31-18-8-7-16(10-17(18)19-12-23-13-32-19)25-22(29)21(28)24-11-15-4-2-14(3-5-15)6-9-20(27)26-30/h2-10,12-13,30H,11H2,1H3,(H,24,28)(H,25,29)(H,26,27)/b9-6+
InChIKeyUVKUPKPZIOEIDV-RMKNXTFCSA-N
XLogP2.12
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.12
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-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
CID 25181994
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide
CID 25181996
(E)-N-hydroxy-3-[3-[[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 25181998
tert-butyl N-[[4-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]phenyl]methyl]carbamate
CID 20766988
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 67047065
1-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 12051287
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]oxamide
CID 20766904
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67046782
N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N-(3-methylbutyl)oxamide
CID 20766963
N-(1,3-dioxolan-2-ylmethyl)-N'-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766594
tert-butyl N-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]carbamate
CID 10181213
(E)-N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 28677867

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-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]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide (CID 25181995) is N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-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]methyl]-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]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide is COc1ccc(NC(=O)C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)cc1-c1cnco1.
What is the InChIKey of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide?
The InChIKey is UVKUPKPZIOEIDV-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H20N4O6/c1-31-18-8-7-16(10-17(18)19-12-23-13-32-19)25-22(29)21(28)24-11-15-4-2-14(3-5-15)6-9-20(27)26-30/h2-10,12-13,30H,11H2,1H3,(H,24,28)(H,25,29)(H,26,27)/b9-6+.
What are the key properties of N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide?
N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide has a molecular weight of 436.42 g/mol, XLogP of 2.12, 7 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]methyl]-N'-[4-methoxy-3-(1,3-oxazol-5-yl)phenyl]oxamide is sourced from PubChem (CID 25181995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).