[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

C18H18N4O5S — CID 7799139

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7799139) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
• PubChem CID: 7799139
• Molecular Formula: C18H18N4O5S
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.10
• IUPAC Name: [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
• SMILES: Cc1cc(NC(=O)CSCC(=O)OCc2nc(-c3ccccc3C)no2)no1
• InChI: InChI=1S/C18H18N4O5S/c1-11-5-3-4-6-13(11)18-20-16(27-22-18)8-25-17(24)10-28-9-15(23)19-14-7-12(2)26-21-14/h3-7H,8-10H2,1-2H3,(H,19,21,23)
• InChIKey: QISWMOMTSSDGGZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate (CID 7799139) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate.

What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is Cc1cc(NC(=O)CSCC(=O)OCc2nc(-c3ccccc3C)no2)no1.

What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

The InChIKey is QISWMOMTSSDGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-11-5-3-4-6-13(11)18-20-16(27-22-18)8-25-17(24)10-28-9-15(23)19-14-7-12(2)26-21-14/h3-7H,8-10H2,1-2H3,(H,19,21,23).

What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate?

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 402.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7799139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).