4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one

C21H30N5O2S+ — CID 9117203

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
SMILESO=C(CCCSc1nc2ccccc2[nH]1)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H29N5O2S/c27-19(8-5-15-29-21-22-17-6-1-2-7-18(17)23-21)26-13-11-24(12-14-26)16-20(28)25-9-3-4-10-25/h1-2,6-7H,3-5,8-16H2,(H,22,23)/p+1
InChIKeyAVTXQSPSBVLMFP-UHFFFAOYSA-O
MW416.57 g/mol
LogP0.78
Rot. Bonds7

About 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one

4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one (PubChem CID 9117203) has the molecular formula C21H30N5O2S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
PubChem CID9117203
Molecular FormulaC21H30N5O2S+
Molecular Weight416.57 g/mol
Exact Mass416.21
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
SMILESO=C(CCCSc1nc2ccccc2[nH]1)N1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H29N5O2S/c27-19(8-5-15-29-21-22-17-6-1-2-7-18(17)23-21)26-13-11-24(12-14-26)16-20(28)25-9-3-4-10-25/h1-2,6-7H,3-5,8-16H2,(H,22,23)/p+1
InChIKeyAVTXQSPSBVLMFP-UHFFFAOYSA-O
XLogP0.78
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 8007506
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
CID 9415491
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone
CID 7305609
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
4-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-1-piperidin-1-ylbutan-1-one
CID 170246190
2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one (CID 9117203) is 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one is O=C(CCCSc1nc2ccccc2[nH]1)N1CC[NH+](CC(=O)N2CCCC2)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one?
The InChIKey is AVTXQSPSBVLMFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N5O2S/c27-19(8-5-15-29-21-22-17-6-1-2-7-18(17)23-21)26-13-11-24(12-14-26)16-20(28)25-9-3-4-10-25/h1-2,6-7H,3-5,8-16H2,(H,22,23)/p+1.
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one?
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one has a molecular weight of 416.57 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one is sourced from PubChem (CID 9117203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).