2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole

C20H23N5O2S — CID 24949691

IUPAC2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H23N5O2S/c26-25(27)19-9-4-3-8-18(19)24-13-11-23(12-14-24)10-5-15-28-20-21-16-6-1-2-7-17(16)22-20/h1-4,6-9H,5,10-15H2,(H,21,22)
InChIKeyQKPUKPAPNPYKRY-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.78
Rot. Bonds7

About 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole

2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole (PubChem CID 24949691) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole
PubChem CID24949691
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H23N5O2S/c26-25(27)19-9-4-3-8-18(19)24-13-11-23(12-14-24)10-5-15-28-20-21-16-6-1-2-7-17(16)22-20/h1-4,6-9H,5,10-15H2,(H,21,22)
InChIKeyQKPUKPAPNPYKRY-UHFFFAOYSA-N
XLogP3.78
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole (CID 24949691) is 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole is O=[N+]([O-])c1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
The InChIKey is QKPUKPAPNPYKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c26-25(27)19-9-4-3-8-18(19)24-13-11-23(12-14-24)10-5-15-28-20-21-16-6-1-2-7-17(16)22-20/h1-4,6-9H,5,10-15H2,(H,21,22).
What are the key properties of 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole has a molecular weight of 397.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-nitrophenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 24949691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).