2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole

C22H26N4O2S — CID 12045497

IUPAC2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(SCCCN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C22H26N4O2S/c27-26(28)19-7-8-20-21(16-19)24-22(23-20)29-14-4-11-25-12-9-18(10-13-25)15-17-5-2-1-3-6-17/h1-3,5-8,16,18H,4,9-15H2,(H,23,24)
InChIKeyNUOUVDQBWABUQE-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.91
Rot. Bonds8

About 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole

2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole (PubChem CID 12045497) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole
PubChem CID12045497
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(SCCCN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIInChI=1S/C22H26N4O2S/c27-26(28)19-7-8-20-21(16-19)24-22(23-20)29-14-4-11-25-12-9-18(10-13-25)15-17-5-2-1-3-6-17/h1-3,5-8,16,18H,4,9-15H2,(H,23,24)
InChIKeyNUOUVDQBWABUQE-UHFFFAOYSA-N
XLogP4.91
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole (CID 12045497) is 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(SCCCN3CCC(Cc4ccccc4)CC3)[nH]c2c1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole?
The InChIKey is NUOUVDQBWABUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-26(28)19-7-8-20-21(16-19)24-22(23-20)29-14-4-11-25-12-9-18(10-13-25)15-17-5-2-1-3-6-17/h1-3,5-8,16,18H,4,9-15H2,(H,23,24).
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole?
2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole has a molecular weight of 410.54 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 12045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).