2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone

C21H22FN3OS — CID 78838685

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCC(SCC(=O)N1CCCC1c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22FN3OS/c1-14(21-23-17-5-2-3-6-18(17)24-21)27-13-20(26)25-12-4-7-19(25)15-8-10-16(22)11-9-15/h2-3,5-6,8-11,14,19H,4,7,12-13H2,1H3,(H,23,24)
InChIKeySXGWBXSCUAZUMI-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.86
Rot. Bonds5

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 78838685) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID78838685
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCC(SCC(=O)N1CCCC1c1ccc(F)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H22FN3OS/c1-14(21-23-17-5-2-3-6-18(17)24-21)27-13-20(26)25-12-4-7-19(25)15-8-10-16(22)11-9-15/h2-3,5-6,8-11,14,19H,4,7,12-13H2,1H3,(H,23,24)
InChIKeySXGWBXSCUAZUMI-UHFFFAOYSA-N
XLogP4.86
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78838634
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737054
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
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-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110887571
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78769650
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759996
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543817
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971206
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539486

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone (CID 78838685) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone is CC(SCC(=O)N1CCCC1c1ccc(F)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SXGWBXSCUAZUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14(21-23-17-5-2-3-6-18(17)24-21)27-13-20(26)25-12-4-7-19(25)15-8-10-16(22)11-9-15/h2-3,5-6,8-11,14,19H,4,7,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 383.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 78838685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).