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

C19H14ClN7O3S — CID 53295482

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

4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53295482) has the molecular formula C19H14ClN7O3S and a molecular weight of 455.89 g/mol. Its IUPAC name is 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53295482
• Molecular Formula: C19H14ClN7O3S
• Molecular Weight: 455.89 g/mol
• Exact Mass: 455.06
• IUPAC Name: 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-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(Cl)cc1
• InChI: InChI=1S/C19H14ClN7O3S/c1-9(17(28)24-11-5-3-10(20)4-6-11)31-18-13(8-22)14(12(7-21)16(23)25-18)15-19(29)30-26-27(15)2/h3-6,9H,1-2H3,(H3-,23,24,25,26,28,29)
• InChIKey: LLZIRXNTHRLSRU-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.89
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate (CID 53295482) is 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-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(Cl)cc1.

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

The InChIKey is LLZIRXNTHRLSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O3S/c1-9(17(28)24-11-5-3-10(20)4-6-11)31-18-13(8-22)14(12(7-21)16(23)25-18)15-19(29)30-26-27(15)2/h3-6,9H,1-2H3,(H3-,23,24,25,26,28,29).

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

4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 455.89 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-6-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53295482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).