1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole

C25H24F2N4S — CID 144572794

IUPAC1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole
SMILESFc1ccc(SN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H24F2N4S/c26-20-10-11-24(21(27)16-20)32-30-14-12-29(13-15-30)18-25-28-22-8-4-5-9-23(22)31(25)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2
InChIKeyBBFIIFFMQBAKOF-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.19
Rot. Bonds6

About 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole

1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole (PubChem CID 144572794) has the molecular formula C25H24F2N4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole
PubChem CID144572794
Molecular FormulaC25H24F2N4S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole
SMILESFc1ccc(SN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C25H24F2N4S/c26-20-10-11-24(21(27)16-20)32-30-14-12-29(13-15-30)18-25-28-22-8-4-5-9-23(22)31(25)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2
InChIKeyBBFIIFFMQBAKOF-UHFFFAOYSA-N
XLogP5.19
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2986295
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1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
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CID 30238912
2-benzyl-1-[(4-fluorophenyl)methyl]benzimidazole
CID 709541
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 162312765
2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole
CID 10290063
1-[(4-methylphenyl)methyl]-2-[(3,3,4,4-tetradeuteriopyrrolidin-1-yl)methyl]benzimidazole
CID 87065826

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole?
The IUPAC name of 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole (CID 144572794) is 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole is Fc1ccc(SN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole?
The InChIKey is BBFIIFFMQBAKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4S/c26-20-10-11-24(21(27)16-20)32-30-14-12-29(13-15-30)18-25-28-22-8-4-5-9-23(22)31(25)17-19-6-2-1-3-7-19/h1-11,16H,12-15,17-18H2.
What are the key properties of 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole?
1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole has a molecular weight of 450.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[4-(2,4-difluorophenyl)sulfanylpiperazin-1-yl]methyl]benzimidazole is sourced from PubChem (CID 144572794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).