5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole

C13H16F2N4S — CID 11522249

IUPAC5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
SMILESFc1cc2nc(SCCN3CCNCC3)[nH]c2cc1F
InChIInChI=1S/C13H16F2N4S/c14-9-7-11-12(8-10(9)15)18-13(17-11)20-6-5-19-3-1-16-2-4-19/h7-8,16H,1-6H2,(H,17,18)
InChIKeyIFBZDNCOMPETRI-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.84
Rot. Bonds4

About 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole

5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole (PubChem CID 11522249) has the molecular formula C13H16F2N4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
PubChem CID11522249
Molecular FormulaC13H16F2N4S
Molecular Weight298.36 g/mol
Exact Mass298.11
IUPAC Name5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole
SMILESFc1cc2nc(SCCN3CCNCC3)[nH]c2cc1F
InChIInChI=1S/C13H16F2N4S/c14-9-7-11-12(8-10(9)15)18-13(17-11)20-6-5-19-3-1-16-2-4-19/h7-8,16H,1-6H2,(H,17,18)
InChIKeyIFBZDNCOMPETRI-UHFFFAOYSA-N
XLogP1.84
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole (CID 11522249) is 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole is Fc1cc2nc(SCCN3CCNCC3)[nH]c2cc1F.
What is the InChIKey of 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole?
The InChIKey is IFBZDNCOMPETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4S/c14-9-7-11-12(8-10(9)15)18-13(17-11)20-6-5-19-3-1-16-2-4-19/h7-8,16H,1-6H2,(H,17,18).
What are the key properties of 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole?
5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole has a molecular weight of 298.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 11522249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).