(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine

C17H18BrN3O2S — CID 9001707

IUPAC(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
SMILESCOc1ccc([C@H](C)N[C@@H](C)c2nnc(-c3cccs3)o2)cc1Br
InChIInChI=1S/C17H18BrN3O2S/c1-10(12-6-7-14(22-3)13(18)9-12)19-11(2)16-20-21-17(23-16)15-5-4-8-24-15/h4-11,19H,1-3H3/t10-,11-/m0/s1
InChIKeyZHDVSZUTMPZVDQ-QWRGUYRKSA-N
MW408.32 g/mol
LogP4.98
Rot. Bonds6

About (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine

(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine (PubChem CID 9001707) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
PubChem CID9001707
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
SMILESCOc1ccc([C@H](C)N[C@@H](C)c2nnc(-c3cccs3)o2)cc1Br
InChIInChI=1S/C17H18BrN3O2S/c1-10(12-6-7-14(22-3)13(18)9-12)19-11(2)16-20-21-17(23-16)15-5-4-8-24-15/h4-11,19H,1-3H3/t10-,11-/m0/s1
InChIKeyZHDVSZUTMPZVDQ-QWRGUYRKSA-N
XLogP4.98
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9001715
(1R)-1-(4-chlorophenyl)-N-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 9043981
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
2-[(1R)-1-(2-bromo-4-chlorophenoxy)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7706077
(1R)-N-[(S)-phenyl(thiophen-2-yl)methyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 9051645
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43734036
1-(3-bromo-4-methoxyphenyl)-N-[1-(4-bromothiophen-2-yl)ethyl]ethanamine
CID 107354175
(5-bromo-2-methoxyphenyl)methyl-methyl-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]azanium
CID 9039750
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407566
(1R)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 8769570
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine (CID 9001707) is (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine is COc1ccc([C@H](C)N[C@@H](C)c2nnc(-c3cccs3)o2)cc1Br.
What is the InChIKey of (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine?
The InChIKey is ZHDVSZUTMPZVDQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-10(12-6-7-14(22-3)13(18)9-12)19-11(2)16-20-21-17(23-16)15-5-4-8-24-15/h4-11,19H,1-3H3/t10-,11-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine?
(1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine has a molecular weight of 408.32 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-methoxyphenyl)-N-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine is sourced from PubChem (CID 9001707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).