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

C26H22N4O5S — CID 140546128

IUPAC2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
SMILESCc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sccc3C(=O)O)c2C#N)on1
InChIInChI=1S/C26H22N4O5S/c1-16-12-23(35-29-16)20-13-22(17-2-4-18(5-3-17)30-7-9-33-10-8-30)28-25(21(20)14-27)34-15-24-19(26(31)32)6-11-36-24/h2-6,11-13H,7-10,15H2,1H3,(H,31,32)
InChIKeyOXRPLWJQESIIHV-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.76
Rot. Bonds7

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

2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid (PubChem CID 140546128) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
PubChem CID140546128
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
SMILESCc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sccc3C(=O)O)c2C#N)on1
InChIInChI=1S/C26H22N4O5S/c1-16-12-23(35-29-16)20-13-22(17-2-4-18(5-3-17)30-7-9-33-10-8-30)28-25(21(20)14-27)34-15-24-19(26(31)32)6-11-36-24/h2-6,11-13H,7-10,15H2,1H3,(H,31,32)
InChIKeyOXRPLWJQESIIHV-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

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

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Launch Full Analysis

Related Compounds

2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
CID 57490802
3-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
CID 57490785
4-carbamoyl-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
CID 140546118
dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 57490806
methyl 4-acetyl-5-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
CID 57490817
3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid
CID 57490814
5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-4-methylsulfonylthiophene-2-carboxylic acid
CID 140546111
4-amino-3-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylic acid
CID 140546133
methyl 4-cyano-5-[[3-cyano-4-(5-ethoxy-1,3-oxazol-2-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2-carboxylate
CID 57490800
4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-(thiophen-3-ylmethoxy)pyridine-3-carbonitrile
CID 69098095
3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
CID 59143957
sodium 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]benzoate
CID 169428580

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid (CID 140546128) is 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid is Cc1cc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(OCc3sccc3C(=O)O)c2C#N)on1.
What is the InChIKey of 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
The InChIKey is OXRPLWJQESIIHV-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)30-7-9-33-10-8-30)28-25(21(20)14-27)34-15-24-19(26(31)32)6-11-36-24/h2-6,11-13H,7-10,15H2,1H3,(H,31,32).
What are the key properties of 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-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 2-[[3-cyano-4-(3-methyl-1,2-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 140546128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).