1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone

C18H26N4OS — CID 119435358

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
SMILESCC(SCC(=O)N1CCCCC1C(C)N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H26N4OS/c1-12(19)16-9-5-6-10-22(16)17(23)11-24-13(2)18-20-14-7-3-4-8-15(14)21-18/h3-4,7-8,12-13,16H,5-6,9-11,19H2,1-2H3,(H,20,21)
InChIKeyFLCHZCJDBMILJA-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone

1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone (PubChem CID 119435358) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
PubChem CID119435358
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
SMILESCC(SCC(=O)N1CCCCC1C(C)N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H26N4OS/c1-12(19)16-9-5-6-10-22(16)17(23)11-24-13(2)18-20-14-7-3-4-8-15(14)21-18/h3-4,7-8,12-13,16H,5-6,9-11,19H2,1-2H3,(H,20,21)
InChIKeyFLCHZCJDBMILJA-UHFFFAOYSA-N
XLogP3.09
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(3S,4S)-1-[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112540
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
N-[2-(aminomethyl)cyclohexyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119610093
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(8-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone
CID 167883378

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone (CID 119435358) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone is CC(SCC(=O)N1CCCCC1C(C)N)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone?
The InChIKey is FLCHZCJDBMILJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12(19)16-9-5-6-10-22(16)17(23)11-24-13(2)18-20-14-7-3-4-8-15(14)21-18/h3-4,7-8,12-13,16H,5-6,9-11,19H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone has a molecular weight of 346.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone is sourced from PubChem (CID 119435358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).