2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

C20H21FN4O2S2 — CID 86885212

IUPAC2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2F)o1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H21FN4O2S2/c21-17-4-2-1-3-16(17)11-18-22-23-20(27-18)29-14-19(26)25-8-6-24(7-9-25)12-15-5-10-28-13-15/h1-5,10,13H,6-9,11-12,14H2
InChIKeyUSBUFJUDHSMCHN-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.30
Rot. Bonds7

About 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone

2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 86885212) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID86885212
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC Name2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2F)o1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H21FN4O2S2/c21-17-4-2-1-3-16(17)11-18-22-23-20(27-18)29-14-19(26)25-8-6-24(7-9-25)12-15-5-10-28-13-15/h1-5,10,13H,6-9,11-12,14H2
InChIKeyUSBUFJUDHSMCHN-UHFFFAOYSA-N
XLogP3.30
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-naphthalen-2-ylsulfanyl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180639
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1008010
2-[[5-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone
CID 90500709
2-(2-fluorophenyl)-1-[4-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 131889584
2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]sulfanyl-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86944043
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 37330856
1-(4-benzylpiperazin-1-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8663343
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethanone
CID 27955077
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 86885212) is 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(Cc2ccccc2F)o1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is USBUFJUDHSMCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c21-17-4-2-1-3-16(17)11-18-22-23-20(27-18)29-14-19(26)25-8-6-24(7-9-25)12-15-5-10-28-13-15/h1-5,10,13H,6-9,11-12,14H2.
What are the key properties of 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 432.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86885212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).