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

C27H24N4O5S — CID 57490693

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

5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 57490693) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
• PubChem CID: 57490693
• Molecular Formula: C27H24N4O5S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.15
• IUPAC Name: 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
• SMILES: Cc1nc(C)c(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)o1
• InChI: InChI=1S/C27H24N4O5S/c1-16-25(36-17(2)29-16)21-13-23(18-3-5-19(6-4-18)31-9-11-34-12-10-31)30-26(22(21)14-28)35-15-20-7-8-24(37-20)27(32)33/h3-8,13H,9-12,15H2,1-2H3,(H,32,33)
• InChIKey: HVDHFCCXSBFBGA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 121.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 57490693) is 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is Cc1nc(C)c(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)o1.

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

The InChIKey is HVDHFCCXSBFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-16-25(36-17(2)29-16)21-13-23(18-3-5-19(6-4-18)31-9-11-34-12-10-31)30-26(22(21)14-28)35-15-20-7-8-24(37-20)27(32)33/h3-8,13H,9-12,15H2,1-2H3,(H,32,33).

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

5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 516.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-cyano-4-(2,4-dimethyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57490693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).