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

C26H22N4O5S — CID 57490700

IUPAC5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)on1
InChIInChI=1S/C26H22N4O5S/c1-16-12-23(35-29-16)20-13-22(17-2-4-18(5-3-17)30-8-10-33-11-9-30)28-25(21(20)14-27)34-15-19-6-7-24(36-19)26(31)32/h2-7,12-13H,8-11,15H2,1H3,(H,31,32)
InChIKeyJKAFHLVVRSRICE-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.76
Rot. Bonds7

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

5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (PubChem CID 57490700) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
PubChem CID57490700
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
SMILESCc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)on1
InChIInChI=1S/C26H22N4O5S/c1-16-12-23(35-29-16)20-13-22(17-2-4-18(5-3-17)30-8-10-33-11-9-30)28-25(21(20)14-27)34-15-19-6-7-24(36-19)26(31)32/h2-7,12-13H,8-11,15H2,1H3,(H,31,32)
InChIKeyJKAFHLVVRSRICE-UHFFFAOYSA-N
XLogP4.76
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid (CID 57490700) is 5-[[3-cyano-4-(3-methyl-1,2-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-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is Cc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3ccc(C(=O)O)s3)c2C#N)on1.
What is the InChIKey of 5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
The InChIKey is JKAFHLVVRSRICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-16-12-23(35-29-16)20-13-22(17-2-4-18(5-3-17)30-8-10-33-11-9-30)28-25(21(20)14-27)34-15-19-6-7-24(36-19)26(31)32/h2-7,12-13H,8-11,15H2,1H3,(H,31,32).
What are the key properties of 5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid?
5-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 4.76, 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-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 57490700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).