2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole

C19H21N5O2S — CID 24949538

IUPAC2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C19H21N5O2S/c25-24(26)18-8-4-3-7-17(18)23-11-9-22(10-12-23)13-14-27-19-20-15-5-1-2-6-16(15)21-19/h1-8H,9-14H2,(H,20,21)
InChIKeyDRRVBLIPLMHHGR-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.39
Rot. Bonds6

About 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole

2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole (PubChem CID 24949538) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole
PubChem CID24949538
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C19H21N5O2S/c25-24(26)18-8-4-3-7-17(18)23-11-9-22(10-12-23)13-14-27-19-20-15-5-1-2-6-16(15)21-19/h1-8H,9-14H2,(H,20,21)
InChIKeyDRRVBLIPLMHHGR-UHFFFAOYSA-N
XLogP3.39
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole (CID 24949538) is 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole is O=[N+]([O-])c1ccccc1N1CCN(CCSc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole?
The InChIKey is DRRVBLIPLMHHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c25-24(26)18-8-4-3-7-17(18)23-11-9-22(10-12-23)13-14-27-19-20-15-5-1-2-6-16(15)21-19/h1-8H,9-14H2,(H,20,21).
What are the key properties of 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole?
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole has a molecular weight of 383.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 24949538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).