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

C26H22N4O5S — CID 57490802

IUPAC2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
SMILESCc1ocnc1-c1cc(-c2ccc(N3CCOCC3)cc2)nc(OCc2sccc2C(=O)O)c1C#N
InChIInChI=1S/C26H22N4O5S/c1-16-24(28-15-35-16)20-12-22(17-2-4-18(5-3-17)30-7-9-33-10-8-30)29-25(21(20)13-27)34-14-23-19(26(31)32)6-11-36-23/h2-6,11-12,15H,7-10,14H2,1H3,(H,31,32)
InChIKeyPJBUPXONNOJMCC-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.76
Rot. Bonds7

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

2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid (PubChem CID 57490802) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
PubChem CID57490802
Molecular FormulaC26H22N4O5S
Molecular Weight502.55 g/mol
Exact Mass502.13
IUPAC Name2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid
SMILESCc1ocnc1-c1cc(-c2ccc(N3CCOCC3)cc2)nc(OCc2sccc2C(=O)O)c1C#N
InChIInChI=1S/C26H22N4O5S/c1-16-24(28-15-35-16)20-12-22(17-2-4-18(5-3-17)30-7-9-33-10-8-30)29-25(21(20)13-27)34-14-23-19(26(31)32)6-11-36-23/h2-6,11-12,15H,7-10,14H2,1H3,(H,31,32)
InChIKeyPJBUPXONNOJMCC-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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Related Compounds

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
4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-(thiophen-3-ylmethoxy)pyridine-3-carbonitrile
CID 69098095
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
methyl 5-[[3-cyano-4-(4-methyl-1,3-oxazol-5-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]furan-2-carboxylate
CID 59144065
dimethyl 5-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 57490806
ethyl 4-[[3-cyano-4-(furan-3-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]-1,3-oxazole-5-carboxylate
CID 57490691
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
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
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
3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-iodothiophene-2-carboxylic acid
CID 57490814

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
The IUPAC name of 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) is 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid is Cc1ocnc1-c1cc(-c2ccc(N3CCOCC3)cc2)nc(OCc2sccc2C(=O)O)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
The InChIKey is PJBUPXONNOJMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-16-24(28-15-35-16)20-12-22(17-2-4-18(5-3-17)30-7-9-33-10-8-30)29-25(21(20)13-27)34-14-23-19(26(31)32)6-11-36-23/h2-6,11-12,15H,7-10,14H2,1H3,(H,31,32).
What are the key properties of 2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid?
2-[[3-cyano-4-(5-methyl-1,3-oxazol-4-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-(5-methyl-1,3-oxazol-4-yl)-6-(4-morpholin-4-ylphenyl)-2-pyridinyl]oxymethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 57490802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).