methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate

C20H29FN4O2S — CID 90282417

IUPACmethyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SC(N(C)C3CC(C)(C)NC(C)(C)C3)=NN2F)cc1
InChIInChI=1S/C20H29FN4O2S/c1-19(2)11-15(12-20(3,4)23-19)24(5)18-22-25(21)16(28-18)13-7-9-14(10-8-13)17(26)27-6/h7-10,15-16,23H,11-12H2,1-6H3
InChIKeyWYRMQDNJLNLLAD-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.92
Rot. Bonds3

About methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 90282417) has the molecular formula C20H29FN4O2S and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID90282417
Molecular FormulaC20H29FN4O2S
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Namemethyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SC(N(C)C3CC(C)(C)NC(C)(C)C3)=NN2F)cc1
InChIInChI=1S/C20H29FN4O2S/c1-19(2)11-15(12-20(3,4)23-19)24(5)18-22-25(21)16(28-18)13-7-9-14(10-8-13)17(26)27-6/h7-10,15-16,23H,11-12H2,1-6H3
InChIKeyWYRMQDNJLNLLAD-UHFFFAOYSA-N
XLogP3.92
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate 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 methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate (CID 90282417) is methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate is COC(=O)c1ccc(C2SC(N(C)C3CC(C)(C)NC(C)(C)C3)=NN2F)cc1.
What is the InChIKey of methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is WYRMQDNJLNLLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2S/c1-19(2)11-15(12-20(3,4)23-19)24(5)18-22-25(21)16(28-18)13-7-9-14(10-8-13)17(26)27-6/h7-10,15-16,23H,11-12H2,1-6H3.
What are the key properties of methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 408.54 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2H-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 90282417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).