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

C27H34FN5O3S — CID 43884221

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC(C)c2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2CC(C)C)cc1
InChIInChI=1S/C27H34FN5O3S/c1-19(2)17-33-26(20(3)36-24-11-9-23(35-4)10-12-24)29-30-27(33)37-18-25(34)32-15-13-31(14-16-32)22-7-5-21(28)6-8-22/h5-12,19-20H,13-18H2,1-4H3
InChIKeyKQIRWKJVLDCWMV-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.66
Rot. Bonds10

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

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43884221) 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-(4-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-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID43884221
Molecular FormulaC27H34FN5O3S
Molecular Weight527.67 g/mol
Exact Mass527.24
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC(C)c2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2CC(C)C)cc1
InChIInChI=1S/C27H34FN5O3S/c1-19(2)17-33-26(20(3)36-24-11-9-23(35-4)10-12-24)29-30-27(33)37-18-25(34)32-15-13-31(14-16-32)22-7-5-21(28)6-8-22/h5-12,19-20H,13-18H2,1-4H3
InChIKeyKQIRWKJVLDCWMV-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

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Related Compounds

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
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
1-(4-phenylpiperazin-1-yl)-2-[[4-propan-2-yl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867349
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 43868449
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-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 43884202
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867322
N-(4-chlorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868590
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 43868549
N-[(4-fluorophenyl)methyl]-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883301
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867225

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-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-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43884221) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-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-(4-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-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(OC(C)c2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2CC(C)C)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KQIRWKJVLDCWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3S/c1-19(2)17-33-26(20(3)36-24-11-9-23(35-4)10-12-24)29-30-27(33)37-18-25(34)32-15-13-31(14-16-32)22-7-5-21(28)6-8-22/h5-12,19-20H,13-18H2,1-4H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[[5-[1-(4-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-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43884221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).