2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

C23H28N4OS — CID 112769978

IUPAC2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CSC(C)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H28N4OS/c1-17-7-3-4-8-19(17)15-26-11-13-27(14-12-26)22(28)16-29-18(2)23-24-20-9-5-6-10-21(20)25-23/h3-10,18H,11-16H2,1-2H3,(H,24,25)
InChIKeyFNYYWLCEAOEJGT-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.01
Rot. Bonds6

About 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 112769978) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID112769978
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1ccccc1CN1CCN(C(=O)CSC(C)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H28N4OS/c1-17-7-3-4-8-19(17)15-26-11-13-27(14-12-26)22(28)16-29-18(2)23-24-20-9-5-6-10-21(20)25-23/h3-10,18H,11-16H2,1-2H3,(H,24,25)
InChIKeyFNYYWLCEAOEJGT-UHFFFAOYSA-N
XLogP4.01
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759996
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-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119543817
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026587
(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-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110887571
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539486
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]ethanone
CID 119435358
1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41282914
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 112769978) is 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1ccccc1CN1CCN(C(=O)CSC(C)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is FNYYWLCEAOEJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17-7-3-4-8-19(17)15-26-11-13-27(14-12-26)22(28)16-29-18(2)23-24-20-9-5-6-10-21(20)25-23/h3-10,18H,11-16H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 408.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112769978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).