N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide

C33H24N8O3 — CID 1275624

IUPACN-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide
SMILESO=C(Nc1nc(NC(=O)c2ccccc2)nc(NN2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C33H24N8O3/c42-28(24-17-9-3-10-18-24)35-31-37-32(36-29(43)25-19-11-4-12-20-25)39-33(38-31)40-41-27(23-15-7-2-8-16-23)34-26(30(41)44)21-22-13-5-1-6-14-22/h1-21H,(H3,35,36,37,38,39,40,42,43)/b26-21-
InChIKeyNGWNQEIQWBVDJF-QLYXXIJNSA-N
MW580.61 g/mol
LogP5.03
Rot. Bonds8

About N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide

N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide (PubChem CID 1275624) has the molecular formula C33H24N8O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide
PubChem CID1275624
Molecular FormulaC33H24N8O3
Molecular Weight580.61 g/mol
Exact Mass580.20
IUPAC NameN-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide
SMILESO=C(Nc1nc(NC(=O)c2ccccc2)nc(NN2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C33H24N8O3/c42-28(24-17-9-3-10-18-24)35-31-37-32(36-29(43)25-19-11-4-12-20-25)39-33(38-31)40-41-27(23-15-7-2-8-16-23)34-26(30(41)44)21-22-13-5-1-6-14-22/h1-21H,(H3,35,36,37,38,39,40,42,43)/b26-21-
InChIKeyNGWNQEIQWBVDJF-QLYXXIJNSA-N
XLogP5.03
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
(5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one
CID 99668741
(5Z)-3-anilino-2-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]imidazol-4-one
CID 1034537
5-[(4-hydroxyphenyl)methylidene]-3-(4-methoxyanilino)-2-phenylimidazol-4-one
CID 1275583
(4Z)-4-benzylidene-5-oxo-2-phenylimidazole-1-carboxamide
CID 11543853
(5E)-3-[[4,6-bis(1,3-benzothiazol-2-ylamino)-1,3,5-triazin-2-yl]amino]-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimidazol-4-one
CID 6516609
N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide
CID 163161575
3-anilino-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one
CID 1256143
4-[4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-N-(4-methylphenyl)benzamide
CID 3842568
(5Z)-5-benzylidene-2-phenyl-3-[4-(piperidine-1-carbonyl)phenyl]imidazol-4-one
CID 12791986
2-(4-chlorophenyl)-N-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
CID 10622588
(5Z)-3-(4-methoxyanilino)-5-[(E)-2-oxo-4-phenylbut-3-enylidene]-2-phenylimidazol-4-one
CID 5471598

Frequently Asked Questions

What is the IUPAC name of N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide?
The IUPAC name of N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide (CID 1275624) is N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide.
What is the SMILES notation for N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide?
The canonical SMILES for N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide is O=C(Nc1nc(NC(=O)c2ccccc2)nc(NN2C(=O)/C(=C/c3ccccc3)N=C2c2ccccc2)n1)c1ccccc1.
What is the InChIKey of N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide?
The InChIKey is NGWNQEIQWBVDJF-QLYXXIJNSA-N. The full InChI is InChI=1S/C33H24N8O3/c42-28(24-17-9-3-10-18-24)35-31-37-32(36-29(43)25-19-11-4-12-20-25)39-33(38-31)40-41-27(23-15-7-2-8-16-23)34-26(30(41)44)21-22-13-5-1-6-14-22/h1-21H,(H3,35,36,37,38,39,40,42,43)/b26-21-.
What are the key properties of N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide?
N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide has a molecular weight of 580.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-benzamido-6-[[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]benzamide is sourced from PubChem (CID 1275624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).