N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

C21H13BrFN3O2S — CID 155943154

IUPACN-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C21H13BrFN3O2S/c22-15-5-11-18(12-6-15)28-17-9-3-14(4-10-17)20-25-26-21(29-20)24-19(27)13-1-7-16(23)8-2-13/h1-12H,(H,24,26,27)
InChIKeyXAQVZYDBAKAEPG-UHFFFAOYSA-N
MW470.32 g/mol
LogP6.15
Rot. Bonds5

About N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide

N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (PubChem CID 155943154) has the molecular formula C21H13BrFN3O2S and a molecular weight of 470.32 g/mol. Its IUPAC name is N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
PubChem CID155943154
Molecular FormulaC21H13BrFN3O2S
Molecular Weight470.32 g/mol
Exact Mass468.99
IUPAC NameN-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
SMILESO=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C21H13BrFN3O2S/c22-15-5-11-18(12-6-15)28-17-9-3-14(4-10-17)20-25-26-21(29-20)24-19(27)13-1-7-16(23)8-2-13/h1-12H,(H,24,26,27)
InChIKeyXAQVZYDBAKAEPG-UHFFFAOYSA-N
XLogP6.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.32
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 155943213
N-[5-[4-(4-fluorophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 139582491
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]benzamide
CID 56548861
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 3502280
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-chlorobenzamide
CID 5050273
4-[4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 56549045
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4245395
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide (CID 155943154) is N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is O=C(Nc1nnc(-c2ccc(Oc3ccc(Br)cc3)cc2)s1)c1ccc(F)cc1.
What is the InChIKey of N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
The InChIKey is XAQVZYDBAKAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrFN3O2S/c22-15-5-11-18(12-6-15)28-17-9-3-14(4-10-17)20-25-26-21(29-20)24-19(27)13-1-7-16(23)8-2-13/h1-12H,(H,24,26,27).
What are the key properties of N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide?
N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide has a molecular weight of 470.32 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 155943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).