[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C17H16BrClN3O+ — CID 8635628

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]Cc1nnc(-c2ccccc2Br)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClN3O/c1-11(12-6-8-13(19)9-7-12)20-10-16-21-22-17(23-16)14-4-2-3-5-15(14)18/h2-9,11,20H,10H2,1H3/p+1/t11-/m0/s1
InChIKeyNJJPSFUPJCSHCS-NSHDSACASA-O
MW393.69 g/mol
LogP3.98
Rot. Bonds5

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 8635628) has the molecular formula C17H16BrClN3O+ and a molecular weight of 393.69 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID8635628
Molecular FormulaC17H16BrClN3O+
Molecular Weight393.69 g/mol
Exact Mass392.02
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]Cc1nnc(-c2ccccc2Br)o1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15BrClN3O/c1-11(12-6-8-13(19)9-7-12)20-10-16-21-22-17(23-16)14-4-2-3-5-15(14)18/h2-9,11,20H,10H2,1H3/p+1/t11-/m0/s1
InChIKeyNJJPSFUPJCSHCS-NSHDSACASA-O
XLogP3.98
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole
CID 78834064
(1R)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-cyclopropyl-N-methylethanamine
CID 94819411
2-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82160241
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 2501661
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-chloroaniline
CID 43236759
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl (3R)-3-phenylbutanoate
CID 7265880
2-(2-bromophenyl)-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30765253
[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 30803824
2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 62399332
ethyl 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]propanoate
CID 61499088
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229712

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 8635628) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium is C[C@H]([NH2+]Cc1nnc(-c2ccccc2Br)o1)c1ccc(Cl)cc1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is NJJPSFUPJCSHCS-NSHDSACASA-O. The full InChI is InChI=1S/C17H15BrClN3O/c1-11(12-6-8-13(19)9-7-12)20-10-16-21-22-17(23-16)14-4-2-3-5-15(14)18/h2-9,11,20H,10H2,1H3/p+1/t11-/m0/s1.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 393.69 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8635628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).