3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

C18H18BrFN4OS — CID 86951882

IUPAC3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccc(N2CCCN(Cc3nc(-c4ccc(Br)s4)no3)CC2)cc1
InChIInChI=1S/C18H18BrFN4OS/c19-16-7-6-15(26-16)18-21-17(25-22-18)12-23-8-1-9-24(11-10-23)14-4-2-13(20)3-5-14/h2-7H,1,8-12H2
InChIKeyCJZPOSPCVAIAFW-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.41
Rot. Bonds4

About 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole

3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 86951882) has the molecular formula C18H18BrFN4OS and a molecular weight of 437.34 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID86951882
Molecular FormulaC18H18BrFN4OS
Molecular Weight437.34 g/mol
Exact Mass436.04
IUPAC Name3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccc(N2CCCN(Cc3nc(-c4ccc(Br)s4)no3)CC2)cc1
InChIInChI=1S/C18H18BrFN4OS/c19-16-7-6-15(26-16)18-21-17(25-22-18)12-23-8-1-9-24(11-10-23)14-4-2-13(20)3-5-14/h2-7H,1,8-12H2
InChIKeyCJZPOSPCVAIAFW-UHFFFAOYSA-N
XLogP4.41
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[4-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969602
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
3-(4-ethoxyphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015623
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 56790665
5-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 87015676
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole
CID 155968315
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 43935008

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole (CID 86951882) is 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is Fc1ccc(N2CCCN(Cc3nc(-c4ccc(Br)s4)no3)CC2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is CJZPOSPCVAIAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4OS/c19-16-7-6-15(26-16)18-21-17(25-22-18)12-23-8-1-9-24(11-10-23)14-4-2-13(20)3-5-14/h2-7H,1,8-12H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole?
3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 437.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86951882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).