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

C21H26N4OS — CID 24949385

IUPAC2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H26N4OS/c1-26-20-10-5-4-9-19(20)25-14-12-24(13-15-25)11-6-16-27-21-22-17-7-2-3-8-18(17)23-21/h2-5,7-10H,6,11-16H2,1H3,(H,22,23)
InChIKeyJJRBIHWPHISASR-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.88
Rot. Bonds7

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

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole (PubChem CID 24949385) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole
PubChem CID24949385
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H26N4OS/c1-26-20-10-5-4-9-19(20)25-14-12-24(13-15-25)11-6-16-27-21-22-17-7-2-3-8-18(17)23-21/h2-5,7-10H,6,11-16H2,1H3,(H,22,23)
InChIKeyJJRBIHWPHISASR-UHFFFAOYSA-N
XLogP3.88
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole (CID 24949385) is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole is COc1ccccc1N1CCN(CCCSc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
The InChIKey is JJRBIHWPHISASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-26-20-10-5-4-9-19(20)25-14-12-24(13-15-25)11-6-16-27-21-22-17-7-2-3-8-18(17)23-21/h2-5,7-10H,6,11-16H2,1H3,(H,22,23).
What are the key properties of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole?
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole has a molecular weight of 382.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 24949385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).