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

C20H22N4O2S2 — CID 55400164

IUPAC2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)N2CCN(Cc3cccs3)CC2)o1
InChIInChI=1S/C20H22N4O2S2/c1-15-5-2-3-7-17(15)19-21-22-20(26-19)28-14-18(25)24-10-8-23(9-11-24)13-16-6-4-12-27-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyGHXMCCMSOMYVNZ-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.54
Rot. Bonds6

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

2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 55400164) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID55400164
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)N2CCN(Cc3cccs3)CC2)o1
InChIInChI=1S/C20H22N4O2S2/c1-15-5-2-3-7-17(15)19-21-22-20(26-19)28-14-18(25)24-10-8-23(9-11-24)13-16-6-4-12-27-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyGHXMCCMSOMYVNZ-UHFFFAOYSA-N
XLogP3.54
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38030923
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 30536633
3-[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 8881081
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418345
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43032908
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 9118187
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38079657
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 861665
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17428111
2-(1-propan-2-yltetrazol-5-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38222371

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 55400164) is 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is Cc1ccccc1-c1nnc(SCC(=O)N2CCN(Cc3cccs3)CC2)o1.
What is the InChIKey of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is GHXMCCMSOMYVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-15-5-2-3-7-17(15)19-21-22-20(26-19)28-14-18(25)24-10-8-23(9-11-24)13-16-6-4-12-27-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 414.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55400164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).