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

C23H22N8O3S — CID 53294970

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

(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294970) has the molecular formula C23H22N8O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
• PubChem CID: 53294970
• Molecular Formula: C23H22N8O3S
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.15
• IUPAC Name: (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](N4CCOCC4)no3)c2C#N)cc1
• InChI: InChI=1S/C23H22N8O3S/c1-2-15-3-5-16(6-4-15)21-17(11-24)22(26)28-23(18(21)12-25)35-14-19(32)27-20-13-31(29-34-20)30-7-9-33-10-8-30/h3-6,13H,2,7-10,14H2,1H3,(H2-,26,27,28,29,32)
• InChIKey: UGZYRCWALVCBNW-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 164.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?

The IUPAC name of (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53294970) is (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.

What is the SMILES notation for (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?

The canonical SMILES for (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is CCc1ccc(-c2c(C#N)c(N)nc(SC/C([O-])=N\c3c[n+](N4CCOCC4)no3)c2C#N)cc1.

What is the InChIKey of (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?

The InChIKey is UGZYRCWALVCBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O3S/c1-2-15-3-5-16(6-4-15)21-17(11-24)22(26)28-23(18(21)12-25)35-14-19(32)27-20-13-31(29-34-20)30-7-9-33-10-8-30/h3-6,13H,2,7-10,14H2,1H3,(H2-,26,27,28,29,32).

What are the key properties of (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?

(1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 490.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).