N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate

C11H19N5O2S — CID 173297384

IUPACN-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate
SMILESCSCCC([O-])=Nc1c[n+](N2CCN(C)CC2)no1
InChIInChI=1S/C11H19N5O2S/c1-14-4-6-15(7-5-14)16-9-11(18-13-16)12-10(17)3-8-19-2/h9H,3-8H2,1-2H3
InChIKeyFBFKUQCFMMKTEW-UHFFFAOYSA-N
MW285.37 g/mol
LogP-1.01
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate

N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate (PubChem CID 173297384) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate
PubChem CID173297384
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC NameN-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate
SMILESCSCCC([O-])=Nc1c[n+](N2CCN(C)CC2)no1
InChIInChI=1S/C11H19N5O2S/c1-14-4-6-15(7-5-14)16-9-11(18-13-16)12-10(17)3-8-19-2/h9H,3-8H2,1-2H3
InChIKeyFBFKUQCFMMKTEW-UHFFFAOYSA-N
XLogP-1.01
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate (CID 173297384) is N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate is CSCCC([O-])=Nc1c[n+](N2CCN(C)CC2)no1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate?
The InChIKey is FBFKUQCFMMKTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-14-4-6-15(7-5-14)16-9-11(18-13-16)12-10(17)3-8-19-2/h9H,3-8H2,1-2H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate?
N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate has a molecular weight of 285.37 g/mol, XLogP of -1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-3-methylsulfanylpropanimidate is sourced from PubChem (CID 173297384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).