2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H22FN3O2S — CID 142787532

IUPAC2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1c(C)cc(-c2nnc(-c3cccc(C(N)=O)c3CC(C)F)s2)cc1C
InChIInChI=1S/C21H22FN3O2S/c1-11-8-14(9-12(2)18(11)27-4)20-24-25-21(28-20)16-7-5-6-15(19(23)26)17(16)10-13(3)22/h5-9,13H,10H2,1-4H3,(H2,23,26)
InChIKeyWYFVJOKUDRYBTK-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.50
Rot. Bonds6

About 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 142787532) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID142787532
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1c(C)cc(-c2nnc(-c3cccc(C(N)=O)c3CC(C)F)s2)cc1C
InChIInChI=1S/C21H22FN3O2S/c1-11-8-14(9-12(2)18(11)27-4)20-24-25-21(28-20)16-7-5-6-15(19(23)26)17(16)10-13(3)22/h5-9,13H,10H2,1-4H3,(H2,23,26)
InChIKeyWYFVJOKUDRYBTK-UHFFFAOYSA-N
XLogP4.50
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide 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-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 142787532) is 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1c(C)cc(-c2nnc(-c3cccc(C(N)=O)c3CC(C)F)s2)cc1C.
What is the InChIKey of 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is WYFVJOKUDRYBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-11-8-14(9-12(2)18(11)27-4)20-24-25-21(28-20)16-7-5-6-15(19(23)26)17(16)10-13(3)22/h5-9,13H,10H2,1-4H3,(H2,23,26).
What are the key properties of 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 399.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropyl)-3-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 142787532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).