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

C28H28FN3O4S — CID 67149454

IUPAC2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2ccccc2C)c1OC
InChIInChI=1S/C28H28FN3O4S/c1-4-16-30-24(33)17-36-23-11-7-10-22(25(23)35-3)28-32(27(34)21-9-6-5-8-18(21)2)31-26(37-28)19-12-14-20(29)15-13-19/h5-15,28H,4,16-17H2,1-3H3,(H,30,33)
InChIKeyNZVIBRWQPWTHIR-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.30
Rot. Bonds9

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

2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide (PubChem CID 67149454) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
PubChem CID67149454
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2ccccc2C)c1OC
InChIInChI=1S/C28H28FN3O4S/c1-4-16-30-24(33)17-36-23-11-7-10-22(25(23)35-3)28-32(27(34)21-9-6-5-8-18(21)2)31-26(37-28)19-12-14-20(29)15-13-19/h5-15,28H,4,16-17H2,1-3H3,(H,30,33)
InChIKeyNZVIBRWQPWTHIR-UHFFFAOYSA-N
XLogP5.30
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149458
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-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-2-methylphenyl)methanone
CID 23648543
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
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
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
(5-fluoro-2-methylphenyl)-[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 58026027
1-[4-[[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]phenyl]ethanone
CID 67149467
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
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 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide (CID 67149454) is 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide is CCCNC(=O)COc1cccc(C2SC(c3ccc(F)cc3)=NN2C(=O)c2ccccc2C)c1OC.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
The InChIKey is NZVIBRWQPWTHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-4-16-30-24(33)17-36-23-11-7-10-22(25(23)35-3)28-32(27(34)21-9-6-5-8-18(21)2)31-26(37-28)19-12-14-20(29)15-13-19/h5-15,28H,4,16-17H2,1-3H3,(H,30,33).
What are the key properties of 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide?
2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide has a molecular weight of 521.61 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide is sourced from PubChem (CID 67149454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).