4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

C25H16N8O4S — CID 53296303

About 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296303) has the molecular formula C25H16N8O4S and a molecular weight of 524.52 g/mol. Its IUPAC name is 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53296303
• Molecular Formula: C25H16N8O4S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.10
• IUPAC Name: 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: C[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1C#N
• InChI: InChI=1S/C25H16N8O4S/c1-33-21(25(35)37-32-33)20-15(10-26)22(28)31-24(16(20)11-27)38-12-19(34)29-14-8-6-13(7-9-14)23-30-17-4-2-3-5-18(17)36-23/h2-9H,12H2,1H3,(H3-,28,29,30,31,32,34,35)
• InChIKey: PGHQKRKGOHRRAC-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 194.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296303) is 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1C#N.

What is the InChIKey of 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is PGHQKRKGOHRRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N8O4S/c1-33-21(25(35)37-32-33)20-15(10-26)22(28)31-24(16(20)11-27)38-12-19(34)29-14-8-6-13(7-9-14)23-30-17-4-2-3-5-18(17)36-23/h2-9H,12H2,1H3,(H3-,28,29,30,31,32,34,35).

What are the key properties of 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 524.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-6-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).