N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile

C42H37N11O4 — CID 172963413

IUPACN'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile
SMILESCc1ccc(-c2cnc(Cc3cnc(/C(N)=N/O)cn3)o2)cc1.Cc1ccc(-c2cnc(Cc3cnc(C#N)cn3)o2)cc1.Cc1ccc(-c2cnc(N)o2)cc1
InChIInChI=1S/C16H15N5O2.C16H12N4O.C10H10N2O/c1-10-2-4-11(5-3-10)14-9-20-15(23-14)6-12-7-19-13(8-18-12)16(17)21-22;1-11-2-4-12(5-3-11)15-10-20-16(21-15)6-13-8-19-14(7-17)9-18-13;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-5,7-9,22H,6H2,1H3,(H2,17,21);2-5,8-10H,6H2,1H3;2-6H,1H3,(H2,11,12)
InChIKeyFUJUORNGGLYRSD-UHFFFAOYSA-N
MW759.83 g/mol
LogP7.26
Rot. Bonds8

About N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile

N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile (PubChem CID 172963413) has the molecular formula C42H37N11O4 and a molecular weight of 759.83 g/mol. Its IUPAC name is N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound NameN'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile
PubChem CID172963413
Molecular FormulaC42H37N11O4
Molecular Weight759.83 g/mol
Exact Mass759.30
IUPAC NameN'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile
SMILESCc1ccc(-c2cnc(Cc3cnc(/C(N)=N/O)cn3)o2)cc1.Cc1ccc(-c2cnc(Cc3cnc(C#N)cn3)o2)cc1.Cc1ccc(-c2cnc(N)o2)cc1
InChIInChI=1S/C16H15N5O2.C16H12N4O.C10H10N2O/c1-10-2-4-11(5-3-10)14-9-20-15(23-14)6-12-7-19-13(8-18-12)16(17)21-22;1-11-2-4-12(5-3-11)15-10-20-16(21-15)6-13-8-19-14(7-17)9-18-13;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-5,7-9,22H,6H2,1H3,(H2,17,21);2-5,8-10H,6H2,1H3;2-6H,1H3,(H2,11,12)
InChIKeyFUJUORNGGLYRSD-UHFFFAOYSA-N
XLogP7.26
TPSA238.07 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile?
The IUPAC name of N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile (CID 172963413) is N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile.
What is the SMILES notation for N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile?
The canonical SMILES for N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile is Cc1ccc(-c2cnc(Cc3cnc(/C(N)=N/O)cn3)o2)cc1.Cc1ccc(-c2cnc(Cc3cnc(C#N)cn3)o2)cc1.Cc1ccc(-c2cnc(N)o2)cc1.
What is the InChIKey of N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile?
The InChIKey is FUJUORNGGLYRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C16H12N4O.C10H10N2O/c1-10-2-4-11(5-3-10)14-9-20-15(23-14)6-12-7-19-13(8-18-12)16(17)21-22;1-11-2-4-12(5-3-11)15-10-20-16(21-15)6-13-8-19-14(7-17)9-18-13;1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-5,7-9,22H,6H2,1H3,(H2,17,21);2-5,8-10H,6H2,1H3;2-6H,1H3,(H2,11,12).
What are the key properties of N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile?
N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile has a molecular weight of 759.83 g/mol, XLogP of 7.26, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carboximidamide;5-(4-methylphenyl)-1,3-oxazol-2-amine;5-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 172963413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).