3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide

C31H24F3N3O5S — CID 67149267

IUPAC3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
SMILESCOc1cc(F)c(C(=O)N2N=C(c3ccc(F)cc3)SC2c2cccc(OCc3cccc(C(N)=O)c3)c2OC)c(F)c1
InChIInChI=1S/C31H24F3N3O5S/c1-40-21-14-23(33)26(24(34)15-21)30(39)37-31(43-29(36-37)18-9-11-20(32)12-10-18)22-7-4-8-25(27(22)41-2)42-16-17-5-3-6-19(13-17)28(35)38/h3-15,31H,16H2,1-2H3,(H2,35,38)
InChIKeyUGOSMLLPUGLVJY-UHFFFAOYSA-N
MW607.61 g/mol
LogP6.05
Rot. Bonds9

About 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide

3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide (PubChem CID 67149267) has the molecular formula C31H24F3N3O5S and a molecular weight of 607.61 g/mol. Its IUPAC name is 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide.

Molecular Properties

Compound Name3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
PubChem CID67149267
Molecular FormulaC31H24F3N3O5S
Molecular Weight607.61 g/mol
Exact Mass607.14
IUPAC Name3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
SMILESCOc1cc(F)c(C(=O)N2N=C(c3ccc(F)cc3)SC2c2cccc(OCc3cccc(C(N)=O)c3)c2OC)c(F)c1
InChIInChI=1S/C31H24F3N3O5S/c1-40-21-14-23(33)26(24(34)15-21)30(39)37-31(43-29(36-37)18-9-11-20(32)12-10-18)22-7-4-8-25(27(22)41-2)42-16-17-5-3-6-19(13-17)28(35)38/h3-15,31H,16H2,1-2H3,(H2,35,38)
InChIKeyUGOSMLLPUGLVJY-UHFFFAOYSA-N
XLogP6.05
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
[2-[3-[[4-(1-aminoethenyl)phenyl]methoxy]-2-methoxyphenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone;(2,6-difluoro-4-methoxyphenyl)-[2-[2-(difluoromethoxy)phenyl]-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone;1-[3-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 159288991
3-[[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]methyl]benzamide;[5-(4-fluorophenyl)-2-[2-tri(propan-2-yl)silyloxyphenyl]-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 88861641
2-[4-[[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]acetic acid
CID 67149249
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149319
2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149458
3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554
N-(1,3-dioxolan-2-ylmethyl)-2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]acetamide
CID 67149297
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-pyrimidin-4-ylacetamide
CID 58025866

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
The IUPAC name of 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide (CID 67149267) is 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide.
What is the SMILES notation for 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
The canonical SMILES for 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide is COc1cc(F)c(C(=O)N2N=C(c3ccc(F)cc3)SC2c2cccc(OCc3cccc(C(N)=O)c3)c2OC)c(F)c1.
What is the InChIKey of 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
The InChIKey is UGOSMLLPUGLVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O5S/c1-40-21-14-23(33)26(24(34)15-21)30(39)37-31(43-29(36-37)18-9-11-20(32)12-10-18)22-7-4-8-25(27(22)41-2)42-16-17-5-3-6-19(13-17)28(35)38/h3-15,31H,16H2,1-2H3,(H2,35,38).
What are the key properties of 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide?
3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide has a molecular weight of 607.61 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide is sourced from PubChem (CID 67149267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).