1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine

C19H28N4OS — CID 11222149

IUPAC1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCn2ccnc2SC)CC1
InChIInChI=1S/C19H28N4OS/c1-24-18-8-4-3-7-17(18)22-15-13-21(14-16-22)10-5-6-11-23-12-9-20-19(23)25-2/h3-4,7-9,12H,5-6,10-11,13-16H2,1-2H3
InChIKeyWSTWYQZHXTZWIK-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.22
Rot. Bonds8

About 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine

1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine (PubChem CID 11222149) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine
PubChem CID11222149
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine
SMILESCOc1ccccc1N1CCN(CCCCn2ccnc2SC)CC1
InChIInChI=1S/C19H28N4OS/c1-24-18-8-4-3-7-17(18)22-15-13-21(14-16-22)10-5-6-11-23-12-9-20-19(23)25-2/h3-4,7-9,12H,5-6,10-11,13-16H2,1-2H3
InChIKeyWSTWYQZHXTZWIK-UHFFFAOYSA-N
XLogP3.22
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine (CID 11222149) is 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine is COc1ccccc1N1CCN(CCCCn2ccnc2SC)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine?
The InChIKey is WSTWYQZHXTZWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-24-18-8-4-3-7-17(18)22-15-13-21(14-16-22)10-5-6-11-23-12-9-20-19(23)25-2/h3-4,7-9,12H,5-6,10-11,13-16H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine?
1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine has a molecular weight of 360.53 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-(2-methylsulfanylimidazol-1-yl)butyl]piperazine is sourced from PubChem (CID 11222149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).