2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C15H16BrN3O4S — CID 1151505

IUPAC2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCOCC1
InChIInChI=1S/C15H16BrN3O4S/c16-11-1-3-12(4-2-11)22-9-13-17-18-15(23-13)24-10-14(20)19-5-7-21-8-6-19/h1-4H,5-10H2
InChIKeyXQKVSRKWHFWCML-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.36
Rot. Bonds6

About 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1151505) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID1151505
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCOCC1
InChIInChI=1S/C15H16BrN3O4S/c16-11-1-3-12(4-2-11)22-9-13-17-18-15(23-13)24-10-14(20)19-5-7-21-8-6-19/h1-4H,5-10H2
InChIKeyXQKVSRKWHFWCML-UHFFFAOYSA-N
XLogP2.36
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1151484
1-(azepan-1-yl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3631317
2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexylacetamide
CID 1151507
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2155842
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1084437
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1134682
2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7206160
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864820
N-(4-bromophenyl)-2-[[5-(morpholin-4-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 20931197

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 1151505) is 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCOCC1.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is XQKVSRKWHFWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c16-11-1-3-12(4-2-11)22-9-13-17-18-15(23-13)24-10-14(20)19-5-7-21-8-6-19/h1-4H,5-10H2.
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 414.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1151505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).