5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide

C28H26N8O4 — CID 59349439

IUPAC5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(ONC(=O)NCc4ccccc4)cc3[nH]2)c(C)c1
InChIInChI=1S/C28H26N8O4/c1-16-8-10-20(17(2)12-16)32-25(37)23-24(31-15-30-23)26(38)35-27-33-21-11-9-19(13-22(21)34-27)40-36-28(39)29-14-18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,30,31)(H,32,37)(H2,29,36,39)(H2,33,34,35,38)
InChIKeyCSFDJBNNQQZVNM-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.20
Rot. Bonds8

About 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide

5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 59349439) has the molecular formula C28H26N8O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
PubChem CID59349439
Molecular FormulaC28H26N8O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Name5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
SMILESCc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(ONC(=O)NCc4ccccc4)cc3[nH]2)c(C)c1
InChIInChI=1S/C28H26N8O4/c1-16-8-10-20(17(2)12-16)32-25(37)23-24(31-15-30-23)26(38)35-27-33-21-11-9-19(13-22(21)34-27)40-36-28(39)29-14-18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,30,31)(H,32,37)(H2,29,36,39)(H2,33,34,35,38)
InChIKeyCSFDJBNNQQZVNM-UHFFFAOYSA-N
XLogP4.20
TPSA165.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2,4-dimethylphenyl)-5-N-(6-methoxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 24984419
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]propanoic acid
CID 66623441
2-[[2-[[4-[(2,4-dimethylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]oxy]-3-methylbutanoic acid
CID 66623500
4-N-(1H-benzimidazol-2-yl)-5-N-[(3-methoxyphenyl)methyl]-1H-imidazole-4,5-dicarboxamide
CID 24985262
5-N-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
5-N-[6-[2-(benzylamino)-2-oxoethoxy]-1H-benzimidazol-2-yl]-1-(2,4-dimethylphenyl)imidazole-4,5-dicarboxamide
CID 66623193
5-N-(1H-benzimidazol-2-yl)-4-N-(4-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24984917
2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid
CID 68600786
4-[3-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-(trifluoromethyl)phenoxy]propyl]piperazine-1-carboxylic acid
CID 66623561
4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349520
5-N-(1H-benzimidazol-2-yl)-4-N-[2-(trifluoromethyl)phenyl]-1H-imidazole-4,5-dicarboxamide
CID 24984741
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methylsulfonylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 24985602

Frequently Asked Questions

What is the IUPAC name of 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide (CID 59349439) is 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide is Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2nc3ccc(ONC(=O)NCc4ccccc4)cc3[nH]2)c(C)c1.
What is the InChIKey of 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is CSFDJBNNQQZVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O4/c1-16-8-10-20(17(2)12-16)32-25(37)23-24(31-15-30-23)26(38)35-27-33-21-11-9-19(13-22(21)34-27)40-36-28(39)29-14-18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3,(H,30,31)(H,32,37)(H2,29,36,39)(H2,33,34,35,38).
What are the key properties of 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide?
5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 538.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 59349439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).