2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C21H23FN4OS — CID 40688694

IUPAC2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C21H23FN4OS/c1-2-26-19-6-4-3-5-18(19)23-21(26)28-15-20(27)25-13-11-24(12-14-25)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyUNIRYRCRPYTUIW-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.64
Rot. Bonds5

About 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 40688694) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID40688694
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc21
InChIInChI=1S/C21H23FN4OS/c1-2-26-19-6-4-3-5-18(19)23-21(26)28-15-20(27)25-13-11-24(12-14-25)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3
InChIKeyUNIRYRCRPYTUIW-UHFFFAOYSA-N
XLogP3.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40673693
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 55331351
1-ethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 20864364
5-[4-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 38745140
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propylthieno[3,2-d]pyrimidin-4-one
CID 46921567
2-(2-benzylbenzimidazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 42536578
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867577
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 2481575

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 40688694) is 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc21.
What is the InChIKey of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is UNIRYRCRPYTUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-2-26-19-6-4-3-5-18(19)23-21(26)28-15-20(27)25-13-11-24(12-14-25)17-9-7-16(22)8-10-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 398.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 40688694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).