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

C26H22N4O6S — CID 140546127

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

5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 140546127) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
• PubChem CID: 140546127
• Molecular Formula: C26H22N4O6S
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.13
• IUPAC Name: 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
• SMILES: COc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)o1
• InChI: InChI=1S/C26H22N4O6S/c1-33-23-14-28-24(36-23)19-12-21(16-2-4-17(5-3-16)30-8-10-34-11-9-30)29-25(20(19)13-27)35-15-18-6-7-22(37-18)26(31)32/h2-7,12,14H,8-11,15H2,1H3,(H,31,32)
• InChIKey: XTRAFPZPHCQIDG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 130.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 140546127) is 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is COc1cnc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)o1.

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

The InChIKey is XTRAFPZPHCQIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-33-23-14-28-24(36-23)19-12-21(16-2-4-17(5-3-16)30-8-10-34-11-9-30)29-25(20(19)13-27)35-15-18-6-7-22(37-18)26(31)32/h2-7,12,14H,8-11,15H2,1H3,(H,31,32).

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

5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 518.55 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-cyano-4-(5-methoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 140546127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).