3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid

C25H19IN4O5S — CID 57490814

About 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid

3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid (PubChem CID 57490814) has the molecular formula C25H19IN4O5S and a molecular weight of 614.42 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid
• PubChem CID: 57490814
• Molecular Formula: C25H19IN4O5S
• Molecular Weight: 614.42 g/mol
• Exact Mass: 614.01
• IUPAC Name: 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid
• SMILES: N#Cc1c(-c2ccon2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1cc(I)sc1C(=O)O
• InChI: InChI=1S/C25H19IN4O5S/c26-22-11-16(23(36-22)25(31)32)14-34-24-19(13-27)18(20-5-8-35-29-20)12-21(28-24)15-1-3-17(4-2-15)30-6-9-33-10-7-30/h1-5,8,11-12H,6-7,9-10,14H2,(H,31,32)
• InChIKey: XUQFOFZRHHDJFO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.42
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid?

The IUPAC name of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid (CID 57490814) is 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid?

The canonical SMILES for 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid is N#Cc1c(-c2ccon2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1cc(I)sc1C(=O)O.

What is the InChIKey of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid?

The InChIKey is XUQFOFZRHHDJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19IN4O5S/c26-22-11-16(23(36-22)25(31)32)14-34-24-19(13-27)18(20-5-8-35-29-20)12-21(28-24)15-1-3-17(4-2-15)30-6-9-33-10-7-30/h1-5,8,11-12H,6-7,9-10,14H2,(H,31,32).

What are the key properties of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid?

3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid has a molecular weight of 614.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid is sourced from PubChem (CID 57490814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).