1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H34FN5O3S — CID 43869629

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1CC(C)C
InChIInChI=1S/C27H34FN5O3S/c1-19(2)17-33-26(20(3)36-24-8-6-5-7-23(24)35-4)29-30-27(33)37-18-25(34)32-15-13-31(14-16-32)22-11-9-21(28)10-12-22/h5-12,19-20H,13-18H2,1-4H3
InChIKeyGWRAEPXLIZNIHF-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.66
Rot. Bonds10

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43869629) has the molecular formula C27H34FN5O3S and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID43869629
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OC(C)c1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1CC(C)C
InChIInChI=1S/C27H34FN5O3S/c1-19(2)17-33-26(20(3)36-24-8-6-5-7-23(24)35-4)29-30-27(33)37-18-25(34)32-15-13-31(14-16-32)22-11-9-21(28)10-12-22/h5-12,19-20H,13-18H2,1-4H3
InChIKeyGWRAEPXLIZNIHF-UHFFFAOYSA-N
XLogP4.66
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884221
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867577
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867606
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 43867734
2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 43867565
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868984
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869638
N-(3-hydroxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869625
N-(4-chloro-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869519
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869589
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 43885032
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 43867824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43869629) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1OC(C)c1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1CC(C)C.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GWRAEPXLIZNIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-19(2)17-33-26(20(3)36-24-8-6-5-7-23(24)35-4)29-30-27(33)37-18-25(34)32-15-13-31(14-16-32)22-11-9-21(28)10-12-22/h5-12,19-20H,13-18H2,1-4H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 527.67 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43869629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).