2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone

C21H23FN4OS — CID 120737054

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(SCC(=O)N1CCNCC1c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23FN4OS/c1-14(21-24-17-7-2-3-8-18(17)25-21)28-13-20(27)26-10-9-23-12-19(26)15-5-4-6-16(22)11-15/h2-8,11,14,19,23H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyVXFJKOIQZGRLLD-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.67
Rot. Bonds5

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 120737054) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID120737054
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(SCC(=O)N1CCNCC1c1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23FN4OS/c1-14(21-24-17-7-2-3-8-18(17)25-21)28-13-20(27)26-10-9-23-12-19(26)15-5-4-6-16(22)11-15/h2-8,11,14,19,23H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyVXFJKOIQZGRLLD-UHFFFAOYSA-N
XLogP3.67
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737053
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731170
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 120737290
3-ethyl-1-[2-(3-fluorophenyl)piperazin-1-yl]pentan-1-one
CID 120736504
3-(2-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120736221
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 120736162
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-imidazo[1,2-a]pyridin-2-ylethanone;dihydrochloride
CID 120735838
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
CID 120737545
2-butylsulfanyl-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120735966
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone (CID 120737054) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone is CC(SCC(=O)N1CCNCC1c1cccc(F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is VXFJKOIQZGRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-14(21-24-17-7-2-3-8-18(17)25-21)28-13-20(27)26-10-9-23-12-19(26)15-5-4-6-16(22)11-15/h2-8,11,14,19,23H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 398.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 120737054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).