2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide

C27H26FN3O6S — CID 58025690

IUPAC2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide
SMILESCOc1c(OCC(=O)NCC(C)O)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O
InChIInChI=1S/C27H26FN3O6S/c1-16(32)14-29-23(34)15-37-22-9-5-7-20(24(22)36-2)27-31(26(35)19-6-3-4-8-21(19)33)30-25(38-27)17-10-12-18(28)13-11-17/h3-13,16,27,32-33H,14-15H2,1-2H3,(H,29,34)
InChIKeyFCPIALFDMBPFMS-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.67
Rot. Bonds9

About 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide

2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide (PubChem CID 58025690) has the molecular formula C27H26FN3O6S and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide
PubChem CID58025690
Molecular FormulaC27H26FN3O6S
Molecular Weight539.59 g/mol
Exact Mass539.15
IUPAC Name2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide
SMILESCOc1c(OCC(=O)NCC(C)O)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O
InChIInChI=1S/C27H26FN3O6S/c1-16(32)14-29-23(34)15-37-22-9-5-7-20(24(22)36-2)27-31(26(35)19-6-3-4-8-21(19)33)30-25(38-27)17-10-12-18(28)13-11-17/h3-13,16,27,32-33H,14-15H2,1-2H3,(H,29,34)
InChIKeyFCPIALFDMBPFMS-UHFFFAOYSA-N
XLogP3.67
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-fluorophenyl)-2-(2-methoxy-3-propoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(2-hydroxyphenyl)methanone
CID 67149480
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
2-[3-[3-(2,6-difluoro-4-methoxybenzoyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-propylacetamide
CID 67149458
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
[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]-(2,4,5-trifluorophenyl)methanone
CID 23648553
[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-pyrimidin-4-ylacetamide
CID 58025866
3-[[3-[5-(4-fluorophenyl)-3-(2-methylbenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 67149158
(3-chlorophenyl)-[2-(2,3-dimethoxyphenyl)-5-(4-fluorophenyl)-2H-1,3,4-thiadiazol-3-yl]methanone
CID 23648554

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide (CID 58025690) is 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide is COc1c(OCC(=O)NCC(C)O)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1ccccc1O.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide?
The InChIKey is FCPIALFDMBPFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6S/c1-16(32)14-29-23(34)15-37-22-9-5-7-20(24(22)36-2)27-31(26(35)19-6-3-4-8-21(19)33)30-25(38-27)17-10-12-18(28)13-11-17/h3-13,16,27,32-33H,14-15H2,1-2H3,(H,29,34).
What are the key properties of 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide?
2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide has a molecular weight of 539.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-3-(2-hydroxybenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(2-hydroxypropyl)acetamide is sourced from PubChem (CID 58025690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).