6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide

C28H32N6O — CID 68577276

IUPAC6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc(C(N)=O)n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C28H32N6O/c1-28(2,3)20-12-10-19(11-13-20)27-31-22-7-5-9-24(25(22)32-27)34-16-14-33(15-17-34)18-21-6-4-8-23(30-21)26(29)35/h4-13H,14-18H2,1-3H3,(H2,29,35)(H,31,32)
InChIKeyZHCGOESSYYBXCB-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.34
Rot. Bonds5

About 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide

6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 68577276) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide
PubChem CID68577276
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc(C(N)=O)n5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C28H32N6O/c1-28(2,3)20-12-10-19(11-13-20)27-31-22-7-5-9-24(25(22)32-27)34-16-14-33(15-17-34)18-21-6-4-8-23(30-21)26(29)35/h4-13H,14-18H2,1-3H3,(H2,29,35)(H,31,32)
InChIKeyZHCGOESSYYBXCB-UHFFFAOYSA-N
XLogP4.34
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide (CID 68577276) is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc(C(N)=O)n5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is ZHCGOESSYYBXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-28(2,3)20-12-10-19(11-13-20)27-31-22-7-5-9-24(25(22)32-27)34-16-14-33(15-17-34)18-21-6-4-8-23(30-21)26(29)35/h4-13H,14-18H2,1-3H3,(H2,29,35)(H,31,32).
What are the key properties of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide?
6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 68577276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).