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

C16H17BrN3OS+ — CID 9042775

IUPAC(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3OS/c1-11(20(2)10-12-5-7-13(17)8-6-12)15-18-19-16(21-15)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyBOVRCGOOAXMBBR-NSHDSACASA-O
MW379.30 g/mol
LogP3.34
Rot. Bonds5

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

(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (PubChem CID 9042775) has the molecular formula C16H17BrN3OS+ and a molecular weight of 379.30 g/mol. Its IUPAC name is (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
PubChem CID9042775
Molecular FormulaC16H17BrN3OS+
Molecular Weight379.30 g/mol
Exact Mass378.03
IUPAC Name(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3OS/c1-11(20(2)10-12-5-7-13(17)8-6-12)15-18-19-16(21-15)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1
InChIKeyBOVRCGOOAXMBBR-NSHDSACASA-O
XLogP3.34
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium with MolForge

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9039750
(3-chlorophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9041858
(2-chloro-6-fluorophenyl)methyl-methyl-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9042575
[(1S)-1-(4-bromophenyl)propyl]-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9044176
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 8768581
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 7702444
N-ethyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 60661957
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9040447
(1S)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9055741
(2R,6S)-2,6-dimethyl-4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]morpholine
CID 98684296
(1R)-N-[2-(4-fluorophenyl)ethyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 95157002
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propyl-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9044625

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The IUPAC name of (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium (CID 9042775) is (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium.
What is the SMILES notation for (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The canonical SMILES for (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is C[C@@H](c1nnc(-c2cccs2)o1)[NH+](C)Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
The InChIKey is BOVRCGOOAXMBBR-NSHDSACASA-O. The full InChI is InChI=1S/C16H16BrN3OS/c1-11(20(2)10-12-5-7-13(17)8-6-12)15-18-19-16(21-15)14-4-3-9-22-14/h3-9,11H,10H2,1-2H3/p+1/t11-/m0/s1.
What are the key properties of (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium?
(4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium has a molecular weight of 379.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium is sourced from PubChem (CID 9042775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).