(1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C24H24N6O2S — CID 53295162

IUPAC(1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILES[O-]/C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)=N/c1c[n+](N2CCCCC2)no1
InChIInChI=1S/C24H24N6O2S/c31-20(25-21-16-30(28-32-21)29-14-8-3-9-15-29)17-33-24-26-22(18-10-4-1-5-11-18)23(27-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2,(H-,25,26,27,28,31)
InChIKeyBDAMYLPIHFWSEN-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.32
Rot. Bonds7

About (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295162) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295162
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name(1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILES[O-]/C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)=N/c1c[n+](N2CCCCC2)no1
InChIInChI=1S/C24H24N6O2S/c31-20(25-21-16-30(28-32-21)29-14-8-3-9-15-29)17-33-24-26-22(18-10-4-1-5-11-18)23(27-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2,(H-,25,26,27,28,31)
InChIKeyBDAMYLPIHFWSEN-UHFFFAOYSA-N
XLogP3.32
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
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 (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295162) is (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is [O-]/C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)=N/c1c[n+](N2CCCCC2)no1.
What is the InChIKey of (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is BDAMYLPIHFWSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c31-20(25-21-16-30(28-32-21)29-14-8-3-9-15-29)17-33-24-26-22(18-10-4-1-5-11-18)23(27-24)19-12-6-2-7-13-19/h1-2,4-7,10-13,16H,3,8-9,14-15,17H2,(H-,25,26,27,28,31).
What are the key properties of (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 460.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).