1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone

C14H17N5O2S — CID 5276683

IUPAC1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1
InChIInChI=1S/C14H17N5O2S/c1-11(20)18-8-6-17(7-9-18)10-19-14(22)21-13(16-19)12-2-4-15-5-3-12/h2-5H,6-10H2,1H3
InChIKeyYTBJGIXTBKEWSS-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.39
Rot. Bonds3

About 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone

1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 5276683) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID5276683
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1
InChIInChI=1S/C14H17N5O2S/c1-11(20)18-8-6-17(7-9-18)10-19-14(22)21-13(16-19)12-2-4-15-5-3-12/h2-5H,6-10H2,1H3
InChIKeyYTBJGIXTBKEWSS-UHFFFAOYSA-N
XLogP1.39
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone (CID 5276683) is 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1.
What is the InChIKey of 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is YTBJGIXTBKEWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-11(20)18-8-6-17(7-9-18)10-19-14(22)21-13(16-19)12-2-4-15-5-3-12/h2-5H,6-10H2,1H3.
What are the key properties of 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone?
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 319.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).