1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone

C27H28N4OS — CID 4046484

IUPAC1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28N4OS/c32-26(30-17-15-29(16-18-30)19-22-9-3-1-4-10-22)20-31-25-14-8-7-13-24(25)28-27(31)33-21-23-11-5-2-6-12-23/h1-14H,15-21H2
InChIKeyCRJCRIZQNFAYNH-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.67
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone (PubChem CID 4046484) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
PubChem CID4046484
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H28N4OS/c32-26(30-17-15-29(16-18-30)19-22-9-3-1-4-10-22)20-31-25-14-8-7-13-24(25)28-27(31)33-21-23-11-5-2-6-12-23/h1-14H,15-21H2
InChIKeyCRJCRIZQNFAYNH-UHFFFAOYSA-N
XLogP4.67
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]ethanone
CID 29201094
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetamide
CID 40688936
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
4-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-N-hydroxybenzamide
CID 177378840
2-(2-benzylsulfanylbenzimidazol-1-yl)ethanol
CID 675063
4-[4-[(2-benzylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenol
CID 4782224
2-[2-[(3-bromophenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 70688381
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
2-(2-benzylsulfanylbenzimidazol-1-yl)-N-(2-fluorophenyl)acetamide
CID 1273809
methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
CID 56697290
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone (CID 4046484) is 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone is O=C(Cn1c(SCc2ccccc2)nc2ccccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone?
The InChIKey is CRJCRIZQNFAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c32-26(30-17-15-29(16-18-30)19-22-9-3-1-4-10-22)20-31-25-14-8-7-13-24(25)28-27(31)33-21-23-11-5-2-6-12-23/h1-14H,15-21H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone has a molecular weight of 456.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 4046484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).