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

C18H18FN3O2S — CID 86646514

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
SMILESCc1nnc(C#Cc2cc(C=O)c(N3C[C@@H](C)O[C@@H](C)C3)cc2F)s1
InChIInChI=1S/C18H18FN3O2S/c1-11-8-22(9-12(2)24-11)17-7-16(19)14(6-15(17)10-23)4-5-18-21-20-13(3)25-18/h6-7,10-12H,8-9H2,1-3H3/t11-,12+
InChIKeyXNTLMOQCJXYSFJ-TXEJJXNPSA-N
MW359.43 g/mol
LogP2.81
Rot. Bonds2

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

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde (PubChem CID 86646514) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
PubChem CID86646514
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
SMILESCc1nnc(C#Cc2cc(C=O)c(N3C[C@@H](C)O[C@@H](C)C3)cc2F)s1
InChIInChI=1S/C18H18FN3O2S/c1-11-8-22(9-12(2)24-11)17-7-16(19)14(6-15(17)10-23)4-5-18-21-20-13(3)25-18/h6-7,10-12H,8-9H2,1-3H3/t11-,12+
InChIKeyXNTLMOQCJXYSFJ-TXEJJXNPSA-N
XLogP2.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.81
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde (CID 86646514) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde is Cc1nnc(C#Cc2cc(C=O)c(N3C[C@@H](C)O[C@@H](C)C3)cc2F)s1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The InChIKey is XNTLMOQCJXYSFJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-11-8-22(9-12(2)24-11)17-7-16(19)14(6-15(17)10-23)4-5-18-21-20-13(3)25-18/h6-7,10-12H,8-9H2,1-3H3/t11-,12+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde has a molecular weight of 359.43 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde is sourced from PubChem (CID 86646514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).