N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide

C22H24BrN5O2 — CID 4886237

IUPACN-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide
SMILESCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1
InChIInChI=1S/C22H24BrN5O2/c1-15(29)28-10-8-27(9-11-28)14-21-25-19-13-18(6-7-20(19)26(21)2)24-22(30)16-4-3-5-17(23)12-16/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,30)
InChIKeyHLYABXCBGBTTLV-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.25
Rot. Bonds4

About N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide

N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide (PubChem CID 4886237) has the molecular formula C22H24BrN5O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide
PubChem CID4886237
Molecular FormulaC22H24BrN5O2
Molecular Weight470.37 g/mol
Exact Mass469.11
IUPAC NameN-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide
SMILESCC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1
InChIInChI=1S/C22H24BrN5O2/c1-15(29)28-10-8-27(9-11-28)14-21-25-19-13-18(6-7-20(19)26(21)2)24-22(30)16-4-3-5-17(23)12-16/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,30)
InChIKeyHLYABXCBGBTTLV-UHFFFAOYSA-N
XLogP3.25
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide?
The IUPAC name of N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide (CID 4886237) is N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide.
What is the SMILES notation for N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide?
The canonical SMILES for N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide is CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc(Br)c4)ccc3n2C)CC1.
What is the InChIKey of N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide?
The InChIKey is HLYABXCBGBTTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2/c1-15(29)28-10-8-27(9-11-28)14-21-25-19-13-18(6-7-20(19)26(21)2)24-22(30)16-4-3-5-17(23)12-16/h3-7,12-13H,8-11,14H2,1-2H3,(H,24,30).
What are the key properties of N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide?
N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide has a molecular weight of 470.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-acetylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-bromobenzamide is sourced from PubChem (CID 4886237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).