2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

C21H21N3O5S — CID 22778655

About 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 22778655) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• PubChem CID: 22778655
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)cc1
• InChI: InChI=1S/C21H21N3O5S/c1-13-11-18(24-29-13)23-19(25)12-30-15-9-7-14(8-10-15)22-21(26)20-16(27-2)5-4-6-17(20)28-3/h4-11H,12H2,1-3H3,(H,22,26)(H,23,24,25)
• InChIKey: KPCVOYDXIZSVKV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The IUPAC name of 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 22778655) is 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is COc1cccc(OC)c1C(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)cc1.

What is the InChIKey of 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The InChIKey is KPCVOYDXIZSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13-11-18(24-29-13)23-19(25)12-30-15-9-7-14(8-10-15)22-21(26)20-16(27-2)5-4-6-17(20)28-3/h4-11H,12H2,1-3H3,(H,22,26)(H,23,24,25).

What are the key properties of 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 22778655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).