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

C14H16BrN3O2 — CID 97343741

IUPAC(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
SMILESCN1CCO[C@H](c2noc(Cc3ccccc3Br)n2)C1
InChIInChI=1S/C14H16BrN3O2/c1-18-6-7-19-12(9-18)14-16-13(20-17-14)8-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyFCEJRIYNBMDQPX-LBPRGKRZSA-N
MW338.21 g/mol
LogP2.43
Rot. Bonds3

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

(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine (PubChem CID 97343741) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine.

Molecular Properties

Compound Name(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
PubChem CID97343741
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
SMILESCN1CCO[C@H](c2noc(Cc3ccccc3Br)n2)C1
InChIInChI=1S/C14H16BrN3O2/c1-18-6-7-19-12(9-18)14-16-13(20-17-14)8-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3/t12-/m0/s1
InChIKeyFCEJRIYNBMDQPX-LBPRGKRZSA-N
XLogP2.43
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[5-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 97343748
2-[2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273778
2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 79071831
2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 79094042
2-[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 79077939
2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79078232
2-bromo-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938053
3-methyl-1-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 79085494
1-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 79071714
2-methoxy-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157800
3-methyl-2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79078448
3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79086384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine?
The IUPAC name of (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine (CID 97343741) is (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine.
What is the SMILES notation for (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine?
The canonical SMILES for (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine is CN1CCO[C@H](c2noc(Cc3ccccc3Br)n2)C1.
What is the InChIKey of (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine?
The InChIKey is FCEJRIYNBMDQPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-18-6-7-19-12(9-18)14-16-13(20-17-14)8-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine?
(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine has a molecular weight of 338.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine is sourced from PubChem (CID 97343741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).