3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole

C15H19N5O3S — CID 120960309

IUPAC3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)c1nc(C2CNCCN2C)no1
InChIInChI=1S/C15H19N5O3S/c1-10(24-12-5-3-11(4-6-12)20(21)22)15-17-14(18-23-15)13-9-16-7-8-19(13)2/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyVSQSQSLOKMCDDI-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.41
Rot. Bonds5

About 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole (PubChem CID 120960309) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole
PubChem CID120960309
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)c1nc(C2CNCCN2C)no1
InChIInChI=1S/C15H19N5O3S/c1-10(24-12-5-3-11(4-6-12)20(21)22)15-17-14(18-23-15)13-9-16-7-8-19(13)2/h3-6,10,13,16H,7-9H2,1-2H3
InChIKeyVSQSQSLOKMCDDI-UHFFFAOYSA-N
XLogP2.41
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959413
3-(1-methylpiperazin-2-yl)-5-(1-methylsulfanylethyl)-1,2,4-oxadiazole
CID 120957974
N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
CID 120959628
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961519
5-(2-bromo-4-nitrophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961518
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline;hydrochloride
CID 120961396
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenyl)methyl]-1,2,4-oxadiazole
CID 120957256
5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958667
3-(1-methylpiperazin-2-yl)-5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 120959377
5-[1-(3-fluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961479
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961654
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole (CID 120960309) is 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole is CC(Sc1ccc([N+](=O)[O-])cc1)c1nc(C2CNCCN2C)no1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is VSQSQSLOKMCDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-10(24-12-5-3-11(4-6-12)20(21)22)15-17-14(18-23-15)13-9-16-7-8-19(13)2/h3-6,10,13,16H,7-9H2,1-2H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 349.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[1-(4-nitrophenyl)sulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120960309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).