2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

C17H13BrFN3O2S — CID 18281191

IUPAC2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O2S/c1-10(15(23)20-14-7-5-13(19)6-8-14)25-17-22-21-16(24-17)11-3-2-4-12(18)9-11/h2-10H,1H3,(H,20,23)
InChIKeyOKSQSXUQHARLLV-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.76
Rot. Bonds5

About 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 18281191) has the molecular formula C17H13BrFN3O2S and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID18281191
Molecular FormulaC17H13BrFN3O2S
Molecular Weight422.28 g/mol
Exact Mass420.99
IUPAC Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O2S/c1-10(15(23)20-14-7-5-13(19)6-8-14)25-17-22-21-16(24-17)11-3-2-4-12(18)9-11/h2-10H,1H3,(H,20,23)
InChIKeyOKSQSXUQHARLLV-UHFFFAOYSA-N
XLogP4.76
TPSA68.02 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 ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 41260176
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556817
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7633132
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7633134
(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7594847
(2S)-N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889599
(2S)-N-(4-fluorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7808607
(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 41079885
(2R)-N-(4-chlorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7826483
(2S)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7826440
N-(3-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78722375
(2S)-N-(4-ethylphenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7417155

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide (CID 18281191) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is CC(Sc1nnc(-c2cccc(Br)c2)o1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is OKSQSXUQHARLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2S/c1-10(15(23)20-14-7-5-13(19)6-8-14)25-17-22-21-16(24-17)11-3-2-4-12(18)9-11/h2-10H,1H3,(H,20,23).
What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide?
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 422.28 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 18281191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).