2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde

C15H15F2N3O2S — CID 87772207

IUPAC2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nncs3)c(F)c2F)CC(C)O1
InChIInChI=1S/C15H15F2N3O2S/c1-8-4-20(5-9(2)22-8)14-10(6-21)3-11(12(16)13(14)17)15-19-18-7-23-15/h3,6-9H,4-5H2,1-2H3
InChIKeyCONDKSYOQOVYKV-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.91
Rot. Bonds3

About 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde

2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde (PubChem CID 87772207) has the molecular formula C15H15F2N3O2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
PubChem CID87772207
Molecular FormulaC15H15F2N3O2S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nncs3)c(F)c2F)CC(C)O1
InChIInChI=1S/C15H15F2N3O2S/c1-8-4-20(5-9(2)22-8)14-10(6-21)3-11(12(16)13(14)17)15-19-18-7-23-15/h3,6-9H,4-5H2,1-2H3
InChIKeyCONDKSYOQOVYKV-UHFFFAOYSA-N
XLogP2.91
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 91334167
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 86646500
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
CID 87369152
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
CID 86646511
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoro-5-(2-thiophen-2-ylethynyl)benzaldehyde
CID 86646530
5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
CID 87473443
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
CID 90755404
[2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]phenyl]methanol
CID 87764031

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde?
The IUPAC name of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde (CID 87772207) is 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde.
What is the SMILES notation for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde?
The canonical SMILES for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde is CC1CN(c2c(C=O)cc(-c3nncs3)c(F)c2F)CC(C)O1.
What is the InChIKey of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde?
The InChIKey is CONDKSYOQOVYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2S/c1-8-4-20(5-9(2)22-8)14-10(6-21)3-11(12(16)13(14)17)15-19-18-7-23-15/h3,6-9H,4-5H2,1-2H3.
What are the key properties of 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde?
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde has a molecular weight of 339.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde is sourced from PubChem (CID 87772207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).