4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide

C24H24BrN7O3 — CID 59349520

IUPAC4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESCc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(OC3CCNCC3)cc2[nH]1
InChIInChI=1S/C24H24BrN7O3/c1-13-2-3-14(25)10-18(13)29-22(33)20-21(28-12-27-20)23(34)32-24-30-17-5-4-16(11-19(17)31-24)35-15-6-8-26-9-7-15/h2-5,10-12,15,26H,6-9H2,1H3,(H,27,28)(H,29,33)(H2,30,31,32,34)
InChIKeyKAYSCGHIWXZZIQ-UHFFFAOYSA-N
MW538.41 g/mol
LogP3.99
Rot. Bonds6

About 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide

4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 59349520) has the molecular formula C24H24BrN7O3 and a molecular weight of 538.41 g/mol. Its IUPAC name is 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
PubChem CID59349520
Molecular FormulaC24H24BrN7O3
Molecular Weight538.41 g/mol
Exact Mass537.11
IUPAC Name4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESCc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(OC3CCNCC3)cc2[nH]1
InChIInChI=1S/C24H24BrN7O3/c1-13-2-3-14(25)10-18(13)29-22(33)20-21(28-12-27-20)23(34)32-24-30-17-5-4-16(11-19(17)31-24)35-15-6-8-26-9-7-15/h2-5,10-12,15,26H,6-9H2,1H3,(H,27,28)(H,29,33)(H2,30,31,32,34)
InChIKeyKAYSCGHIWXZZIQ-UHFFFAOYSA-N
XLogP3.99
TPSA136.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.41
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(6-bromo-1H-benzimidazol-2-yl)-4-N-(5-bromo-2-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349460
4-N-(5-bromo-2-methylphenyl)-5-N-(5,6-dichloro-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 59349436
4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]piperazine-1-carboxylic acid
CID 68866404
4-N-(5-bromo-2-methylphenyl)-5-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 59349394
tert-butyl 4-[2-[[4-[(5-bromo-2-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3H-benzimidazol-5-yl]-3-methylpiperazine-1-carboxylate
CID 59349400
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
5-N-(5-bromo-2-methylphenyl)-4-N-(4-chlorophenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349426
tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-chlorophenoxy]piperidine-1-carboxylate
CID 59349487
1-(5-bromo-2-methylphenyl)-5-N-[6-(piperidin-4-ylmethoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
CID 66623217
5-N-[6-(benzylcarbamoylamino)oxy-1H-benzimidazol-2-yl]-4-N-(2,4-dimethylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 59349439

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide (CID 59349520) is 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide is Cc1ccc(Br)cc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccc(OC3CCNCC3)cc2[nH]1.
What is the InChIKey of 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is KAYSCGHIWXZZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN7O3/c1-13-2-3-14(25)10-18(13)29-22(33)20-21(28-12-27-20)23(34)32-24-30-17-5-4-16(11-19(17)31-24)35-15-6-8-26-9-7-15/h2-5,10-12,15,26H,6-9H2,1H3,(H,27,28)(H,29,33)(H2,30,31,32,34).
What are the key properties of 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 538.41 g/mol, XLogP of 3.99, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-methylphenyl)-5-N-(6-piperidin-4-yloxy-1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 59349520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).