1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C16H20N4O3S — CID 3160431

IUPAC1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCN1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1
InChIInChI=1S/C16H20N4O3S/c1-19-7-9-20(10-8-19)15(21)12-24-16-18-17-14(23-16)11-22-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyNPJYCHPBZXZRNG-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.51
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3160431) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID3160431
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCN1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1
InChIInChI=1S/C16H20N4O3S/c1-19-7-9-20(10-8-19)15(21)12-24-16-18-17-14(23-16)11-22-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyNPJYCHPBZXZRNG-UHFFFAOYSA-N
XLogP1.51
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 3160431) is 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CN1CCN(C(=O)CSc2nnc(COc3ccccc3)o2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NPJYCHPBZXZRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19-7-9-20(10-8-19)15(21)12-24-16-18-17-14(23-16)11-22-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 348.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3160431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).