2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide

C21H24FN3OS — CID 78891200

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCCN(C(=O)CSC(C)c1nc2ccccc2[nH]1)C(C)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3OS/c1-4-25(14(2)16-9-11-17(22)12-10-16)20(26)13-27-15(3)21-23-18-7-5-6-8-19(18)24-21/h5-12,14-15H,4,13H2,1-3H3,(H,23,24)
InChIKeyICXIHQWSEUJQRL-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.11
Rot. Bonds7

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 78891200) has the molecular formula C21H24FN3OS and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID78891200
Molecular FormulaC21H24FN3OS
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
SMILESCCN(C(=O)CSC(C)c1nc2ccccc2[nH]1)C(C)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3OS/c1-4-25(14(2)16-9-11-17(22)12-10-16)20(26)13-27-15(3)21-23-18-7-5-6-8-19(18)24-21/h5-12,14-15H,4,13H2,1-3H3,(H,23,24)
InChIKeyICXIHQWSEUJQRL-UHFFFAOYSA-N
XLogP5.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 78768440
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 78777932
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 78838685
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759996
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
CID 119525884
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351
(3S,4S)-1-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112540
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-3-oxobutanamide
CID 54876478

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide (CID 78891200) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide is CCN(C(=O)CSC(C)c1nc2ccccc2[nH]1)C(C)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is ICXIHQWSEUJQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OS/c1-4-25(14(2)16-9-11-17(22)12-10-16)20(26)13-27-15(3)21-23-18-7-5-6-8-19(18)24-21/h5-12,14-15H,4,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 385.51 g/mol, XLogP of 5.11, 7 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]-N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 78891200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).