(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

C22H20N8O2S — CID 53295178

IUPAC(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESN#Cc1c(N)nc(SC/C([O-])=N\c2c[n+](N3CCCCC3)no2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C22H20N8O2S/c23-11-16-20(15-7-3-1-4-8-15)17(12-24)22(27-21(16)25)33-14-18(31)26-19-13-30(28-32-19)29-9-5-2-6-10-29/h1,3-4,7-8,13H,2,5-6,9-10,14H2,(H2-,25,26,27,28,31)
InChIKeyAQQLVSNFBRYISU-UHFFFAOYSA-N
MW460.52 g/mol
LogP1.65
Rot. Bonds6

About (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53295178) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53295178
Molecular FormulaC22H20N8O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESN#Cc1c(N)nc(SC/C([O-])=N\c2c[n+](N3CCCCC3)no2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C22H20N8O2S/c23-11-16-20(15-7-3-1-4-8-15)17(12-24)22(27-21(16)25)33-14-18(31)26-19-13-30(28-32-19)29-9-5-2-6-10-29/h1,3-4,7-8,13H,2,5-6,9-10,14H2,(H2-,25,26,27,28,31)
InChIKeyAQQLVSNFBRYISU-UHFFFAOYSA-N
XLogP1.65
TPSA155.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53295178) is (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is N#Cc1c(N)nc(SC/C([O-])=N\c2c[n+](N3CCCCC3)no2)c(C#N)c1-c1ccccc1.
What is the InChIKey of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is AQQLVSNFBRYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2S/c23-11-16-20(15-7-3-1-4-8-15)17(12-24)22(27-21(16)25)33-14-18(31)26-19-13-30(28-32-19)29-9-5-2-6-10-29/h1,3-4,7-8,13H,2,5-6,9-10,14H2,(H2-,25,26,27,28,31).
What are the key properties of (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 460.52 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-piperidin-1-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53295178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).