3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid

C20H19ClN6O5S — CID 175489351

About 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid

3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid (PubChem CID 175489351) has the molecular formula C20H19ClN6O5S and a molecular weight of 490.93 g/mol. Its IUPAC name is 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid
• PubChem CID: 175489351
• Molecular Formula: C20H19ClN6O5S
• Molecular Weight: 490.93 g/mol
• Exact Mass: 490.08
• IUPAC Name: 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CN(C(=O)O)C2)s1
• InChI: InChI=1S/C20H19ClN6O5S/c1-10-3-12(13-4-16(21)23-6-15(13)31-2)14(5-22-10)17(28)24-18-25-26-19(33-18)32-9-11-7-27(8-11)20(29)30/h3-6,11H,7-9H2,1-2H3,(H,29,30)(H,24,25,28)
• InChIKey: BFDMHDZWDZUADC-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 139.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.93
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid (CID 175489351) is 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CN(C(=O)O)C2)s1.

What is the InChIKey of 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid?

The InChIKey is BFDMHDZWDZUADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O5S/c1-10-3-12(13-4-16(21)23-6-15(13)31-2)14(5-22-10)17(28)24-18-25-26-19(33-18)32-9-11-7-27(8-11)20(29)30/h3-6,11H,7-9H2,1-2H3,(H,29,30)(H,24,25,28).

What are the key properties of 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid?

3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid has a molecular weight of 490.93 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]oxymethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175489351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).