(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C13H18N6O2S — CID 53295334

IUPAC(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCn1ccnc1SC/C([O-])=N\c1c[n+](N2CCCCC2)no1
InChIInChI=1S/C13H18N6O2S/c1-17-8-5-14-13(17)22-10-11(20)15-12-9-19(16-21-12)18-6-3-2-4-7-18/h5,8-9H,2-4,6-7,10H2,1H3
InChIKeyBYWGKXJPZRDENS-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.00
Rot. Bonds5

About (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295334) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295334
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCn1ccnc1SC/C([O-])=N\c1c[n+](N2CCCCC2)no1
InChIInChI=1S/C13H18N6O2S/c1-17-8-5-14-13(17)22-10-11(20)15-12-9-19(16-21-12)18-6-3-2-4-7-18/h5,8-9H,2-4,6-7,10H2,1H3
InChIKeyBYWGKXJPZRDENS-UHFFFAOYSA-N
XLogP0.00
TPSA86.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295334) is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is Cn1ccnc1SC/C([O-])=N\c1c[n+](N2CCCCC2)no1.
What is the InChIKey of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is BYWGKXJPZRDENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-17-8-5-14-13(17)22-10-11(20)15-12-9-19(16-21-12)18-6-3-2-4-7-18/h5,8-9H,2-4,6-7,10H2,1H3.
What are the key properties of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 322.39 g/mol, XLogP of 0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).