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

C21H25N3O2S — CID 24949386

IUPAC2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H25N3O2S/c1-25-20-10-5-3-8-18(20)24-14-12-23(13-15-24)11-6-16-27-21-22-17-7-2-4-9-19(17)26-21/h2-5,7-10H,6,11-16H2,1H3
InChIKeySXYZDTZWHCTYAE-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.14
Rot. Bonds7

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

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole (PubChem CID 24949386) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole
PubChem CID24949386
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccccc1N1CCN(CCCSc2nc3ccccc3o2)CC1
InChIInChI=1S/C21H25N3O2S/c1-25-20-10-5-3-8-18(20)24-14-12-23(13-15-24)11-6-16-27-21-22-17-7-2-4-9-19(17)26-21/h2-5,7-10H,6,11-16H2,1H3
InChIKeySXYZDTZWHCTYAE-UHFFFAOYSA-N
XLogP4.14
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole (CID 24949386) is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole is COc1ccccc1N1CCN(CCCSc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
The InChIKey is SXYZDTZWHCTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-25-20-10-5-3-8-18(20)24-14-12-23(13-15-24)11-6-16-27-21-22-17-7-2-4-9-19(17)26-21/h2-5,7-10H,6,11-16H2,1H3.
What are the key properties of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole?
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzoxazole has a molecular weight of 383.52 g/mol, XLogP of 4.14, 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]-1,3-benzoxazole is sourced from PubChem (CID 24949386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).