2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C17H13BrFN3O2S — CID 43077866

IUPAC2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H13BrFN3O2S/c1-10(24-14-8-7-12(19)9-13(14)18)15(23)20-17-22-21-16(25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,22,23)
InChIKeyHDBOENGNFPJRBT-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.51
Rot. Bonds5

About 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 43077866) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID43077866
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Name2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(Oc1ccc(F)cc1Br)C(=O)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H13BrFN3O2S/c1-10(24-14-8-7-12(19)9-13(14)18)15(23)20-17-22-21-16(25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,22,23)
InChIKeyHDBOENGNFPJRBT-UHFFFAOYSA-N
XLogP4.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92546674
2-(2-chlorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202145
(2S)-2-(2,3-dimethylphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 38928174
(2R)-2-phenoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 99644111
(2S)-2-(2-methylphenoxy)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100766238
(2R)-2-naphthalen-2-yloxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100726517
ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39880735
2-(4-methoxyphenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 134042653
(2R)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100751464
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)propanamide
CID 133261870
(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100566516
(2R)-2-(2-bromo-4-fluorophenoxy)-N-(2-chlorophenyl)propanamide
CID 8728698

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 43077866) is 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CC(Oc1ccc(F)cc1Br)C(=O)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is HDBOENGNFPJRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-10(24-14-8-7-12(19)9-13(14)18)15(23)20-17-22-21-16(25-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,22,23).
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 422.28 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 43077866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).