3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide

C20H18ClF2N3O3S — CID 70839867

IUPAC3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide
SMILESCCCCOc1cc(Cl)ccc1-c1nsc(COc2ccc(F)c(C(N)=O)c2F)n1
InChIInChI=1S/C20H18ClF2N3O3S/c1-2-3-8-28-15-9-11(21)4-5-12(15)20-25-16(30-26-20)10-29-14-7-6-13(22)17(18(14)23)19(24)27/h4-7,9H,2-3,8,10H2,1H3,(H2,24,27)
InChIKeyXENGDUWSQXAGRB-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.99
Rot. Bonds9

About 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide

3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide (PubChem CID 70839867) has the molecular formula C20H18ClF2N3O3S and a molecular weight of 453.90 g/mol. Its IUPAC name is 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide
PubChem CID70839867
Molecular FormulaC20H18ClF2N3O3S
Molecular Weight453.90 g/mol
Exact Mass453.07
IUPAC Name3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide
SMILESCCCCOc1cc(Cl)ccc1-c1nsc(COc2ccc(F)c(C(N)=O)c2F)n1
InChIInChI=1S/C20H18ClF2N3O3S/c1-2-3-8-28-15-9-11(21)4-5-12(15)20-25-16(30-26-20)10-29-14-7-6-13(22)17(18(14)23)19(24)27/h4-7,9H,2-3,8,10H2,1H3,(H2,24,27)
InChIKeyXENGDUWSQXAGRB-UHFFFAOYSA-N
XLogP4.99
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide 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 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide (CID 70839867) is 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide is CCCCOc1cc(Cl)ccc1-c1nsc(COc2ccc(F)c(C(N)=O)c2F)n1.
What is the InChIKey of 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide?
The InChIKey is XENGDUWSQXAGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3S/c1-2-3-8-28-15-9-11(21)4-5-12(15)20-25-16(30-26-20)10-29-14-7-6-13(22)17(18(14)23)19(24)27/h4-7,9H,2-3,8,10H2,1H3,(H2,24,27).
What are the key properties of 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide?
3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide has a molecular weight of 453.90 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-butoxy-4-chlorophenyl)-1,2,4-thiadiazol-5-yl]methoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70839867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).