(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C24H18N4O6S — CID 16501811

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 16501811) has the molecular formula C24H18N4O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• PubChem CID: 16501811
• Molecular Formula: C24H18N4O6S
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.09
• IUPAC Name: (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• SMILES: O=C(CSc1ncccc1C(=O)OCc1nc(-c2ccccc2)no1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H18N4O6S/c29-20(26-16-8-9-18-19(11-16)33-14-32-18)13-35-23-17(7-4-10-25-23)24(30)31-12-21-27-22(28-34-21)15-5-2-1-3-6-15/h1-11H,12-14H2,(H,26,29)
• InChIKey: WKLSPAZVFLTRIG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 16501811) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is O=C(CSc1ncccc1C(=O)OCc1nc(-c2ccccc2)no1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

The InChIKey is WKLSPAZVFLTRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6S/c29-20(26-16-8-9-18-19(11-16)33-14-32-18)13-35-23-17(7-4-10-25-23)24(30)31-12-21-27-22(28-34-21)15-5-2-1-3-6-15/h1-11H,12-14H2,(H,26,29).

What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16501811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).