2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde

C17H15F2N3O2S — CID 86646501

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3nncs3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C17H15F2N3O2S/c1-10-6-22(7-11(2)24-10)17-13(8-23)5-12(15(18)16(17)19)3-4-14-21-20-9-25-14/h5,8-11H,6-7H2,1-2H3/t10-,11+
InChIKeyNVKULUIBTOQELX-PHIMTYICSA-N
MW363.39 g/mol
LogP2.64
Rot. Bonds2

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde (PubChem CID 86646501) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
PubChem CID86646501
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc(C#Cc3nncs3)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C17H15F2N3O2S/c1-10-6-22(7-11(2)24-10)17-13(8-23)5-12(15(18)16(17)19)3-4-14-21-20-9-25-14/h5,8-11H,6-7H2,1-2H3/t10-,11+
InChIKeyNVKULUIBTOQELX-PHIMTYICSA-N
XLogP2.64
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde (CID 86646501) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde is C[C@@H]1CN(c2c(C=O)cc(C#Cc3nncs3)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The InChIKey is NVKULUIBTOQELX-PHIMTYICSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-10-6-22(7-11(2)24-10)17-13(8-23)5-12(15(18)16(17)19)3-4-14-21-20-9-25-14/h5,8-11H,6-7H2,1-2H3/t10-,11+.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde has a molecular weight of 363.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde is sourced from PubChem (CID 86646501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).