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

C17H16FN3O2S — CID 86646512

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
SMILESC[C@@H]1CN(c2cc(F)c(C#Cc3nncs3)cc2C=O)C[C@H](C)O1
InChIInChI=1S/C17H16FN3O2S/c1-11-7-21(8-12(2)23-11)16-6-15(18)13(5-14(16)9-22)3-4-17-20-19-10-24-17/h5-6,9-12H,7-8H2,1-2H3/t11-,12+
InChIKeyBMDHGOYNNUZQHD-TXEJJXNPSA-N
MW345.40 g/mol
LogP2.50
Rot. Bonds2

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

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde (PubChem CID 86646512) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
PubChem CID86646512
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
SMILESC[C@@H]1CN(c2cc(F)c(C#Cc3nncs3)cc2C=O)C[C@H](C)O1
InChIInChI=1S/C17H16FN3O2S/c1-11-7-21(8-12(2)23-11)16-6-15(18)13(5-14(16)9-22)3-4-17-20-19-10-24-17/h5-6,9-12H,7-8H2,1-2H3/t11-,12+
InChIKeyBMDHGOYNNUZQHD-TXEJJXNPSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.50
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde (CID 86646512) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(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-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde is C[C@@H]1CN(c2cc(F)c(C#Cc3nncs3)cc2C=O)C[C@H](C)O1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
The InChIKey is BMDHGOYNNUZQHD-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-11-7-21(8-12(2)23-11)16-6-15(18)13(5-14(16)9-22)3-4-17-20-19-10-24-17/h5-6,9-12H,7-8H2,1-2H3/t11-,12+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoro-5-[2-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde has a molecular weight of 345.40 g/mol, XLogP of 2.50, 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-(1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde is sourced from PubChem (CID 86646512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).