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

C21H23FN4OS — CID 120736162

IUPAC1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C21H23FN4OS/c1-28-14-20-24-17-7-2-3-8-18(17)26(20)13-21(27)25-10-9-23-12-19(25)15-5-4-6-16(22)11-15/h2-8,11,19,23H,9-10,12-14H2,1H3
InChIKeyPVWLVIQUJXFSAN-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.21
Rot. Bonds5

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

1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (PubChem CID 120736162) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
PubChem CID120736162
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
SMILESCSCc1nc2ccccc2n1CC(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C21H23FN4OS/c1-28-14-20-24-17-7-2-3-8-18(17)26(20)13-21(27)25-10-9-23-12-19(25)15-5-4-6-16(22)11-15/h2-8,11,19,23H,9-10,12-14H2,1H3
InChIKeyPVWLVIQUJXFSAN-UHFFFAOYSA-N
XLogP3.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737054
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737053
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)sulfanylethanone;hydrochloride
CID 120737545
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 120737844
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120735849
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide;hydrochloride
CID 120737437
3-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120737659
2-[benzyl(methyl)amino]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737496
1-(2,5-dimethylmorpholin-4-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 53499270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (CID 120736162) is 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is CSCc1nc2ccccc2n1CC(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
The InChIKey is PVWLVIQUJXFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-28-14-20-24-17-7-2-3-8-18(17)26(20)13-21(27)25-10-9-23-12-19(25)15-5-4-6-16(22)11-15/h2-8,11,19,23H,9-10,12-14H2,1H3.
What are the key properties of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone?
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone has a molecular weight of 398.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 120736162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).