3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole

C12H14BrN3OS — CID 103972221

IUPAC3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESBrc1ccsc1-c1nc(C2CCCCCN2)no1
InChIInChI=1S/C12H14BrN3OS/c13-8-5-7-18-10(8)12-15-11(16-17-12)9-4-2-1-3-6-14-9/h5,7,9,14H,1-4,6H2
InChIKeyGSGZMSKADMAWOF-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.77
Rot. Bonds2

About 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole

3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 103972221) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole
PubChem CID103972221
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESBrc1ccsc1-c1nc(C2CCCCCN2)no1
InChIInChI=1S/C12H14BrN3OS/c13-8-5-7-18-10(8)12-15-11(16-17-12)9-4-2-1-3-6-14-9/h5,7,9,14H,1-4,6H2
InChIKeyGSGZMSKADMAWOF-UHFFFAOYSA-N
XLogP3.77
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-2-yl)-5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazole
CID 114560805
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146
5-(2,4-dimethyl-1,3-thiazol-5-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 103619120
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
3-[(2R)-piperidin-2-yl]-5-(1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 129368246
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 97345748
3-piperidin-2-yl-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
CID 136920524
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200
5-(5-ethylthiophen-2-yl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 54944807

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole (CID 103972221) is 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole is Brc1ccsc1-c1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is GSGZMSKADMAWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-8-5-7-18-10(8)12-15-11(16-17-12)9-4-2-1-3-6-14-9/h5,7,9,14H,1-4,6H2.
What are the key properties of 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 328.24 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(3-bromothiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103972221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).