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

C22H27N3O2S — CID 24949534

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H27N3O2S/c1-26-21-11-5-3-9-19(21)25-15-13-24(14-16-25)12-6-7-17-28-22-23-18-8-2-4-10-20(18)27-22/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyHZFUSQCPFRLRSJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.53
Rot. Bonds8

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

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole (PubChem CID 24949534) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole
PubChem CID24949534
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H27N3O2S/c1-26-21-11-5-3-9-19(21)25-15-13-24(14-16-25)12-6-7-17-28-22-23-18-8-2-4-10-20(18)27-22/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyHZFUSQCPFRLRSJ-UHFFFAOYSA-N
XLogP4.53
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.53
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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole (CID 24949534) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole is COc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole?
The InChIKey is HZFUSQCPFRLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-26-21-11-5-3-9-19(21)25-15-13-24(14-16-25)12-6-7-17-28-22-23-18-8-2-4-10-20(18)27-22/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole has a molecular weight of 397.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 24949534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).