2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole

C24H31N3O2S — CID 24949535

IUPAC2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C24H31N3O2S/c1-28-23-13-7-5-11-21(23)27-17-15-26(16-18-27)14-8-2-3-9-19-30-24-25-20-10-4-6-12-22(20)29-24/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyUAQAANDOLMXUHK-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.31
Rot. Bonds10

About 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole (PubChem CID 24949535) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole
PubChem CID24949535
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C24H31N3O2S/c1-28-23-13-7-5-11-21(23)27-17-15-26(16-18-27)14-8-2-3-9-19-30-24-25-20-10-4-6-12-22(20)29-24/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyUAQAANDOLMXUHK-UHFFFAOYSA-N
XLogP5.31
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.31
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 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole (CID 24949535) is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole is COc1ccccc1N1CCN(CCCCCCSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole?
The InChIKey is UAQAANDOLMXUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-28-23-13-7-5-11-21(23)27-17-15-26(16-18-27)14-8-2-3-9-19-30-24-25-20-10-4-6-12-22(20)29-24/h4-7,10-13H,2-3,8-9,14-19H2,1H3.
What are the key properties of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole?
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole has a molecular weight of 425.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 24949535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).