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

C22H28N4OS — CID 24949695

IUPAC2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3n2C)CC1
InChIInChI=1S/C22H28N4OS/c1-24-19-9-4-3-8-18(19)23-22(24)28-17-7-12-25-13-15-26(16-14-25)20-10-5-6-11-21(20)27-2/h3-6,8-11H,7,12-17H2,1-2H3
InChIKeyJREPOPHLOSJBER-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.89
Rot. Bonds7

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

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole (PubChem CID 24949695) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole
PubChem CID24949695
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3n2C)CC1
InChIInChI=1S/C22H28N4OS/c1-24-19-9-4-3-8-18(19)23-22(24)28-17-7-12-25-13-15-26(16-14-25)20-10-5-6-11-21(20)27-2/h3-6,8-11H,7,12-17H2,1-2H3
InChIKeyJREPOPHLOSJBER-UHFFFAOYSA-N
XLogP3.89
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
CID 24949690
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-2-amine
CID 10109444
1-[3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]propyl]-4-(2-methoxyphenyl)piperazine
CID 71294087
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]ethyl]benzimidazole
CID 139918381
3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane
CID 155539413
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
2-(2-methoxyphenyl)-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-2-propan-2-ylpentanenitrile
CID 22393564
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzothiazole
CID 160888047
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876
3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 10626178

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole (CID 24949695) is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole is COc1ccccc1N1CCN(CCCSc2nc3ccccc3n2C)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole?
The InChIKey is JREPOPHLOSJBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-24-19-9-4-3-8-18(19)23-22(24)28-17-7-12-25-13-15-26(16-14-25)20-10-5-6-11-21(20)27-2/h3-6,8-11H,7,12-17H2,1-2H3.
What are the key properties of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole?
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole has a molecular weight of 396.56 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole is sourced from PubChem (CID 24949695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).