1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone

C21H22F2N4OS — CID 29201094

IUPAC1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22F2N4OS/c22-20(23)29-21-24-17-8-4-5-9-18(17)27(21)15-19(28)26-12-10-25(11-13-26)14-16-6-2-1-3-7-16/h1-9,20H,10-15H2
InChIKeyXHPLEOOTASPORR-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.70
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone (PubChem CID 29201094) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
PubChem CID29201094
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22F2N4OS/c22-20(23)29-21-24-17-8-4-5-9-18(17)27(21)15-19(28)26-12-10-25(11-13-26)14-16-6-2-1-3-7-16/h1-9,20H,10-15H2
InChIKeyXHPLEOOTASPORR-UHFFFAOYSA-N
XLogP3.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 34435710
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 34865373
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43012589
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41268914
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 51565761
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 55462678
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 39953718
1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
CID 86835783
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30764002
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone (CID 29201094) is 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone is O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone?
The InChIKey is XHPLEOOTASPORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c22-20(23)29-21-24-17-8-4-5-9-18(17)27(21)15-19(28)26-12-10-25(11-13-26)14-16-6-2-1-3-7-16/h1-9,20H,10-15H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone has a molecular weight of 416.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 29201094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).