4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

C19H16N8O5S2 — CID 53295434

About 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate

4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53295434) has the molecular formula C19H16N8O5S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53295434
• Molecular Formula: C19H16N8O5S2
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.07
• IUPAC Name: 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: CC(Sc1nc(N)c(C#N)c(-c2c([O-])on[n+]2C)c1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C19H16N8O5S2/c1-9(17(28)24-10-3-5-11(6-4-10)34(23,30)31)33-18-13(8-21)14(12(7-20)16(22)25-18)15-19(29)32-26-27(15)2/h3-6,9H,1-2H3,(H5-,22,23,24,25,26,28,29,30,31)
• InChIKey: NAOCOUXXJPQQPC-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 228.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	3
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-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53295434) is 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is CC(Sc1nc(N)c(C#N)c(-c2c([O-])on[n+]2C)c1C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

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

The InChIKey is NAOCOUXXJPQQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O5S2/c1-9(17(28)24-10-3-5-11(6-4-10)34(23,30)31)33-18-13(8-21)14(12(7-20)16(22)25-18)15-19(29)32-26-27(15)2/h3-6,9H,1-2H3,(H5-,22,23,24,25,26,28,29,30,31).

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

4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 500.52 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-3,5-dicyano-6-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).