3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid

C16H19N3O4S — CID 120531428

About 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid

3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 120531428) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
• PubChem CID: 120531428
• Molecular Formula: C16H19N3O4S
• Molecular Weight: 349.41 g/mol
• Exact Mass: 349.11
• IUPAC Name: 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
• SMILES: Cc1noc2nc(C(C)C)cc(C(=O)NC3(C(=O)O)CCSC3)c12
• InChI: InChI=1S/C16H19N3O4S/c1-8(2)11-6-10(12-9(3)19-23-14(12)17-11)13(20)18-16(15(21)22)4-5-24-7-16/h6,8H,4-5,7H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: BRDOKIKVVXKCBK-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.41
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?

The IUPAC name of 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid (CID 120531428) is 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid.

What is the SMILES notation for 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?

The canonical SMILES for 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid is Cc1noc2nc(C(C)C)cc(C(=O)NC3(C(=O)O)CCSC3)c12.

What is the InChIKey of 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?

The InChIKey is BRDOKIKVVXKCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-8(2)11-6-10(12-9(3)19-23-14(12)17-11)13(20)18-16(15(21)22)4-5-24-7-16/h6,8H,4-5,7H2,1-3H3,(H,18,20)(H,21,22).

What are the key properties of 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?

3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 120531428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).