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

C28H26F3N3O5S — CID 67149458

IUPAC2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(OC)cc2F)c1OC
InChIInChI=1S/C28H26F3N3O5S/c1-4-12-32-23(35)15-39-22-7-5-6-19(25(22)38-3)28-34(33-26(40-28)16-8-10-17(29)11-9-16)27(36)24-20(30)13-18(37-2)14-21(24)31/h5-11,13-14,28H,4,12,15H2,1-3H3,(H,32,35)
InChIKeyUFFKALVOVSYZDF-UHFFFAOYSA-N
MW573.59 g/mol
LogP5.28
Rot. Bonds10

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

2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide (PubChem CID 67149458) has the molecular formula C28H26F3N3O5S and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
PubChem CID67149458
Molecular FormulaC28H26F3N3O5S
Molecular Weight573.59 g/mol
Exact Mass573.15
IUPAC Name2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(OC)cc2F)c1OC
InChIInChI=1S/C28H26F3N3O5S/c1-4-12-32-23(35)15-39-22-7-5-6-19(25(22)38-3)28-34(33-26(40-28)16-8-10-17(29)11-9-16)27(36)24-20(30)13-18(37-2)14-21(24)31/h5-11,13-14,28H,4,12,15H2,1-3H3,(H,32,35)
InChIKeyUFFKALVOVSYZDF-UHFFFAOYSA-N
XLogP5.28
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149454
2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)acetamide
CID 67149180
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-(3-morpholin-4-ylpropyl)acetamide
CID 67149161
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
[(2R)-2-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,6-trifluorophenyl)methanone
CID 67149491
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
tert-butyl 3-[[2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]acetyl]amino]propanoate
CID 58025688
2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide
CID 58025690
3-[[3-[(2R)-5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzamide
CID 67149321
1-[3-[5-(4-fluorophenyl)-3-(2,4,5-trifluoro-3-methoxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]propan-2-one
CID 87287180
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
The IUPAC name of 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide (CID 67149458) is 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
The canonical SMILES for 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide is CCCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2c(F)cc(OC)cc2F)c1OC.
What is the InChIKey of 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
The InChIKey is UFFKALVOVSYZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O5S/c1-4-12-32-23(35)15-39-22-7-5-6-19(25(22)38-3)28-34(33-26(40-28)16-8-10-17(29)11-9-16)27(36)24-20(30)13-18(37-2)14-21(24)31/h5-11,13-14,28H,4,12,15H2,1-3H3,(H,32,35).
What are the key properties of 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide has a molecular weight of 573.59 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide is sourced from PubChem (CID 67149458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).