1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C21H21FN4O4S — CID 42054014

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(-c4ccoc4C)o3)CC2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-13(27)15-3-4-18(17(22)11-15)25-6-8-26(9-7-25)19(28)12-31-21-24-23-20(30-21)16-5-10-29-14(16)2/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyIRBMLUWZCFJFAL-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.42
Rot. Bonds6

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 42054014) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID42054014
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(-c4ccoc4C)o3)CC2)c(F)c1
InChIInChI=1S/C21H21FN4O4S/c1-13(27)15-3-4-18(17(22)11-15)25-6-8-26(9-7-25)19(28)12-31-21-24-23-20(30-21)16-5-10-29-14(16)2/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyIRBMLUWZCFJFAL-UHFFFAOYSA-N
XLogP3.42
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112786034
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9404785
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7835315
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 6473393
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 652132
(3R)-1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 9404693
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619
1-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 42053906
tert-butyl 2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78763965
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2126916
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5030464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 42054014) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc(-c4ccoc4C)o3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IRBMLUWZCFJFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-13(27)15-3-4-18(17(22)11-15)25-6-8-26(9-7-25)19(28)12-31-21-24-23-20(30-21)16-5-10-29-14(16)2/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 444.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 42054014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).