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

C18H15BrFN3O2S — CID 41271705

IUPACN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESO=C(CCCSc1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H15BrFN3O2S/c19-13-5-3-12(4-6-13)17-22-23-18(25-17)21-16(24)2-1-11-26-15-9-7-14(20)8-10-15/h3-10H,1-2,11H2,(H,21,23,24)
InChIKeyKIMRIFFKKSFIML-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.15
Rot. Bonds7

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

N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (PubChem CID 41271705) has the molecular formula C18H15BrFN3O2S and a molecular weight of 436.31 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
PubChem CID41271705
Molecular FormulaC18H15BrFN3O2S
Molecular Weight436.31 g/mol
Exact Mass435.01
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
SMILESO=C(CCCSc1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H15BrFN3O2S/c19-13-5-3-12(4-6-13)17-22-23-18(25-17)21-16(24)2-1-11-26-15-9-7-14(20)8-10-15/h3-10H,1-2,11H2,(H,21,23,24)
InChIKeyKIMRIFFKKSFIML-UHFFFAOYSA-N
XLogP5.15
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41272121
3-(4-fluorophenyl)sulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 7254939
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086523
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41151711
N-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 43973027
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271839
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 43976222
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
CID 43976527
N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43971912
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
3-(4-chlorophenyl)sulfanyl-N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 43976508
3-(4-chlorophenyl)sulfanyl-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 41028302

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide (CID 41271705) is N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is O=C(CCCSc1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
The InChIKey is KIMRIFFKKSFIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2S/c19-13-5-3-12(4-6-13)17-22-23-18(25-17)21-16(24)2-1-11-26-15-9-7-14(20)8-10-15/h3-10H,1-2,11H2,(H,21,23,24).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide?
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide has a molecular weight of 436.31 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide is sourced from PubChem (CID 41271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).