4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide

C26H21N5O6 — CID 124554062

IUPAC4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESCOc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C26H21N5O6/c1-37-20-9-5-8-19(14-20)31-25(35)21(24(34)29-26(31)36)15-27-30-23(33)17-10-12-18(13-11-17)28-22(32)16-6-3-2-4-7-16/h2-15,21H,1H3,(H,28,32)(H,30,33)(H,29,34,36)/b27-15-/t21-/m1/s1
InChIKeySHOQDFHQGCOVGP-LZUVTCDBSA-N
MW499.48 g/mol
LogP2.56
Rot. Bonds7

About 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide

4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide (PubChem CID 124554062) has the molecular formula C26H21N5O6 and a molecular weight of 499.48 g/mol. Its IUPAC name is 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
PubChem CID124554062
Molecular FormulaC26H21N5O6
Molecular Weight499.48 g/mol
Exact Mass499.15
IUPAC Name4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
SMILESCOc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)c1
InChIInChI=1S/C26H21N5O6/c1-37-20-9-5-8-19(14-20)31-25(35)21(24(34)29-26(31)36)15-27-30-23(33)17-10-12-18(13-11-17)28-22(32)16-6-3-2-4-7-16/h2-15,21H,1H3,(H,28,32)(H,30,33)(H,29,34,36)/b27-15-/t21-/m1/s1
InChIKeySHOQDFHQGCOVGP-LZUVTCDBSA-N
XLogP2.56
TPSA146.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
CID 124548665
N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
CID 124548664
3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide
CID 124545650
4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 3365848
N-[(Z)-[(5R)-4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]pyridine-3-carboxamide
CID 27877189
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
4-[(4-fluorobenzoyl)amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 86809552
N-(4-fluorophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126104007
3-methoxy-N-[4-(4-oxo-3-phenyl-1,3-thiazolidin-2-yl)phenyl]benzamide
CID 42804066
1-N-(4-fluorophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057463
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The IUPAC name of 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide (CID 124554062) is 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The canonical SMILES for 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide is COc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)c1.
What is the InChIKey of 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
The InChIKey is SHOQDFHQGCOVGP-LZUVTCDBSA-N. The full InChI is InChI=1S/C26H21N5O6/c1-37-20-9-5-8-19(14-20)31-25(35)21(24(34)29-26(31)36)15-27-30-23(33)17-10-12-18(13-11-17)28-22(32)16-6-3-2-4-7-16/h2-15,21H,1H3,(H,28,32)(H,30,33)(H,29,34,36)/b27-15-/t21-/m1/s1.
What are the key properties of 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide?
4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide has a molecular weight of 499.48 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide is sourced from PubChem (CID 124554062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).