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

C21H19N7O5S — CID 53295552

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

4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53295552) has the molecular formula C21H19N7O5S and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53295552
• Molecular Formula: C21H19N7O5S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.12
• IUPAC Name: 4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• SMILES: COc1ccc(OC)c(NC(=O)C(C)Sc2nc(N)c(C#N)c(-c3c([O-])on[n+]3C)c2C#N)c1
• InChI: InChI=1S/C21H19N7O5S/c1-10(19(29)25-14-7-11(31-3)5-6-15(14)32-4)34-20-13(9-23)16(12(8-22)18(24)26-20)17-21(30)33-27-28(17)2/h5-7,10H,1-4H3,(H3-,24,25,26,27,29,30)
• InChIKey: GPEKXOVLOBSPPP-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 187.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	1.10
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-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53295552) is 4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-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-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is COc1ccc(OC)c(NC(=O)C(C)Sc2nc(N)c(C#N)c(-c3c([O-])on[n+]3C)c2C#N)c1.

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

The InChIKey is GPEKXOVLOBSPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5S/c1-10(19(29)25-14-7-11(31-3)5-6-15(14)32-4)34-20-13(9-23)16(12(8-22)18(24)26-20)17-21(30)33-27-28(17)2/h5-7,10H,1-4H3,(H3-,24,25,26,27,29,30).

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

4-[2-amino-3,5-dicyano-6-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 481.49 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 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-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).