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

C17H19BrN3OS+ — CID 9044176

IUPAC[(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESCC[C@H]([NH2+][C@@H](C)c1nnc(-c2cccs2)o1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3OS/c1-3-14(12-6-8-13(18)9-7-12)19-11(2)16-20-21-17(22-16)15-5-4-10-23-15/h4-11,14,19H,3H2,1-2H3/p+1/t11-,14-/m0/s1
InChIKeyYEUNSEVHVGDVIB-FZMZJTMJSA-O
MW393.33 g/mol
LogP4.34
Rot. Bonds6

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

[(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (PubChem CID 9044176) has the molecular formula C17H19BrN3OS+ and a molecular weight of 393.33 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
PubChem CID9044176
Molecular FormulaC17H19BrN3OS+
Molecular Weight393.33 g/mol
Exact Mass392.04
IUPAC Name[(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESCC[C@H]([NH2+][C@@H](C)c1nnc(-c2cccs2)o1)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3OS/c1-3-14(12-6-8-13(18)9-7-12)19-11(2)16-20-21-17(22-16)15-5-4-10-23-15/h4-11,14,19H,3H2,1-2H3/p+1/t11-,14-/m0/s1
InChIKeyYEUNSEVHVGDVIB-FZMZJTMJSA-O
XLogP4.34
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9136360
(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9042775
[(1R)-1-(furan-2-yl)ethyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 8921906
N-ethyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 60661957
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 7702444
(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9039750
(2R,6S)-2,6-dimethyl-4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]morpholine
CID 98684296
(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 8769570
(1S)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9055741
(1R)-1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9001715
(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9001707

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The IUPAC name of [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (CID 9044176) is [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is CC[C@H]([NH2+][C@@H](C)c1nnc(-c2cccs2)o1)c1ccc(Br)cc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The InChIKey is YEUNSEVHVGDVIB-FZMZJTMJSA-O. The full InChI is InChI=1S/C17H18BrN3OS/c1-3-14(12-6-8-13(18)9-7-12)19-11(2)16-20-21-17(22-16)15-5-4-10-23-15/h4-11,14,19H,3H2,1-2H3/p+1/t11-,14-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
[(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium has a molecular weight of 393.33 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is sourced from PubChem (CID 9044176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).