2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole

C19H21N5O2S — CID 2947809

IUPAC2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole
SMILESCCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C19H21N5O2S/c1-2-22-9-11-23(12-10-22)14-7-8-17(24(25)26)18(13-14)27-19-20-15-5-3-4-6-16(15)21-19/h3-8,13H,2,9-12H2,1H3,(H,20,21)
InChIKeyIUEQXWALPVLROR-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.76
Rot. Bonds5

About 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole

2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole (PubChem CID 2947809) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole
PubChem CID2947809
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole
SMILESCCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C19H21N5O2S/c1-2-22-9-11-23(12-10-22)14-7-8-17(24(25)26)18(13-14)27-19-20-15-5-3-4-6-16(15)21-19/h3-8,13H,2,9-12H2,1H3,(H,20,21)
InChIKeyIUEQXWALPVLROR-UHFFFAOYSA-N
XLogP3.76
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfanyl-1H-benzimidazole
CID 1336753
2-{[5-(4-methyl-1-piperazinyl)-2-nitrophenyl]thio}-1H-benzimidazole
CID 2845119
2-[4-(2-Methylsulfanyl-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 9881000
2-{[4-(2-nitrophenyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
CID 9945753
7-(1H-benzimidazol-2-ylsulfanyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 2236395
2-{4-[3-(1H-benzimidazol-2-ylthio)-4-nitrophenyl]-1-piperazinyl}ethanol
CID 2860310
4-(1H-benzimidazol-2-ylthio)-1-[4-(4-nitrophenyl)-1-piperazinyl]-1-butanone
CID 4034051
2-(4-methylsulfonyl-2,6-dinitrophenyl)sulfanyl-1H-benzimidazole
CID 4460245
2-[3-(4-Benzyl-piperidin-1-yl)-propylsulfanyl]-5-nitro-1H-benzoimidazole
CID 12045497
2-[[2-[4-(2-Nitrophenyl)-1-piperazinyl]ethyl]thio]1H-benzimidazole
CID 24949538
2-[[3-[4-(2-Nitrophenyl)-1-piperazinyl]propyl]thio]1H-benzimidazole
CID 24949691
2-{[4-(methylsulfonyl)-2-nitrophenyl]thio}-1H-benzimidazole
CID 976981

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
The IUPAC name of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole (CID 2947809) is 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole is CCN1CCN(c2ccc([N+](=O)[O-])c(Sc3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
The InChIKey is IUEQXWALPVLROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-2-22-9-11-23(12-10-22)14-7-8-17(24(25)26)18(13-14)27-19-20-15-5-3-4-6-16(15)21-19/h3-8,13H,2,9-12H2,1H3,(H,20,21).
What are the key properties of 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole?
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole has a molecular weight of 383.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole is sourced from PubChem (CID 2947809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).