2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride

C15H19BrClN3O — CID 126460668

IUPAC2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride
SMILESBrc1cccc(-c2nnc(CN3CCCCCC3)o2)c1.Cl
InChIInChI=1S/C15H18BrN3O.ClH/c16-13-7-5-6-12(10-13)15-18-17-14(20-15)11-19-8-3-1-2-4-9-19;/h5-7,10H,1-4,8-9,11H2;1H
InChIKeyJZXARNKPWLZSBV-UHFFFAOYSA-N
MW372.69 g/mol
LogP4.30
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride

2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride (PubChem CID 126460668) has the molecular formula C15H19BrClN3O and a molecular weight of 372.69 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride
PubChem CID126460668
Molecular FormulaC15H19BrClN3O
Molecular Weight372.69 g/mol
Exact Mass371.04
IUPAC Name2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride
SMILESBrc1cccc(-c2nnc(CN3CCCCCC3)o2)c1.Cl
InChIInChI=1S/C15H18BrN3O.ClH/c16-13-7-5-6-12(10-13)15-18-17-14(20-15)11-19-8-3-1-2-4-9-19;/h5-7,10H,1-4,8-9,11H2;1H
InChIKeyJZXARNKPWLZSBV-UHFFFAOYSA-N
XLogP4.30
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 47473957
2-(3-bromophenyl)-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
CID 43913162
buta-1,2,3-triene;2-phenyl-5-(piperidin-1-ylmethyl)-1,3,4-oxadiazole;propa-1,2-diene;hydrochloride
CID 159019731
2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62164297
2-(3-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432336
6-(azepan-1-ylmethyl)-3-(3-bromophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4144382
3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62138343
2-phenyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3,4-oxadiazole
CID 157019802
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carbaldehyde
CID 62654115
2-(3-methoxyphenyl)-5-[(3-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 110652797
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 60669557
N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
CID 62139301

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride (CID 126460668) is 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride is Brc1cccc(-c2nnc(CN3CCCCCC3)o2)c1.Cl.
What is the InChIKey of 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride?
The InChIKey is JZXARNKPWLZSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O.ClH/c16-13-7-5-6-12(10-13)15-18-17-14(20-15)11-19-8-3-1-2-4-9-19;/h5-7,10H,1-4,8-9,11H2;1H.
What are the key properties of 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride?
2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride has a molecular weight of 372.69 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 126460668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).