2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole

C29H34N4OS — CID 10074155

IUPAC2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
SMILESCCCSc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31)
InChIKeyYEBWFZBYQOGEEH-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.32
Rot. Bonds10

About 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole

2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole (PubChem CID 10074155) has the molecular formula C29H34N4OS and a molecular weight of 486.69 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
PubChem CID10074155
Molecular FormulaC29H34N4OS
Molecular Weight486.69 g/mol
Exact Mass486.25
IUPAC Name2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole
SMILESCCCSc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31)
InChIKeyYEBWFZBYQOGEEH-UHFFFAOYSA-N
XLogP6.32
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.32
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-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole (CID 10074155) is 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole is CCCSc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
The InChIKey is YEBWFZBYQOGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4OS/c1-2-22-35-28-11-6-5-10-27(28)33-19-17-32(18-20-33)16-7-21-34-24-14-12-23(13-15-24)29-30-25-8-3-4-9-26(25)31-29/h3-6,8-15H,2,7,16-22H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole?
2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole has a molecular weight of 486.69 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 10074155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).