ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate

C20H19N3O4S — CID 34068599

About ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate

ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate (PubChem CID 34068599) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
• PubChem CID: 34068599
• Molecular Formula: C20H19N3O4S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.11
• IUPAC Name: ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)c2cccnc2SCc2cc(C)on2)c1
• InChI: InChI=1S/C20H19N3O4S/c1-3-26-20(25)14-6-4-7-15(11-14)22-18(24)17-8-5-9-21-19(17)28-12-16-10-13(2)27-23-16/h4-11H,3,12H2,1-2H3,(H,22,24)
• InChIKey: QOOGDTSQYZRVMQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?

The IUPAC name of ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate (CID 34068599) is ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cccnc2SCc2cc(C)on2)c1.

What is the InChIKey of ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?

The InChIKey is QOOGDTSQYZRVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-26-20(25)14-6-4-7-15(11-14)22-18(24)17-8-5-9-21-19(17)28-12-16-10-13(2)27-23-16/h4-11H,3,12H2,1-2H3,(H,22,24).

What are the key properties of ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate?

ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 34068599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).