3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole

C13H18N4OS — CID 64980601

IUPAC3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC1CN(Cc2noc(-c3cccs3)n2)C(C)CN1
InChIInChI=1S/C13H18N4OS/c1-9-7-17(10(2)6-14-9)8-12-15-13(18-16-12)11-4-3-5-19-11/h3-5,9-10,14H,6-8H2,1-2H3
InChIKeyATKMXYIWJIVULX-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.98
Rot. Bonds3

About 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole

3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 64980601) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID64980601
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC1CN(Cc2noc(-c3cccs3)n2)C(C)CN1
InChIInChI=1S/C13H18N4OS/c1-9-7-17(10(2)6-14-9)8-12-15-13(18-16-12)11-4-3-5-19-11/h3-5,9-10,14H,6-8H2,1-2H3
InChIKeyATKMXYIWJIVULX-UHFFFAOYSA-N
XLogP1.98
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole (CID 64980601) is 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole is CC1CN(Cc2noc(-c3cccs3)n2)C(C)CN1.
What is the InChIKey of 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is ATKMXYIWJIVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-7-17(10(2)6-14-9)8-12-15-13(18-16-12)11-4-3-5-19-11/h3-5,9-10,14H,6-8H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 278.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 64980601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).