5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole

C19H18BrN3O3 — CID 86962939

IUPAC5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3(c4ccc(Br)cc4)CCOCC3)n2)cn1
InChIInChI=1S/C19H18BrN3O3/c1-24-16-7-2-13(12-21-16)17-22-18(26-23-17)19(8-10-25-11-9-19)14-3-5-15(20)6-4-14/h2-7,12H,8-11H2,1H3
InChIKeyPTOMLSCVJLRQBH-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.00
Rot. Bonds4

About 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole

5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 86962939) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID86962939
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3(c4ccc(Br)cc4)CCOCC3)n2)cn1
InChIInChI=1S/C19H18BrN3O3/c1-24-16-7-2-13(12-21-16)17-22-18(26-23-17)19(8-10-25-11-9-19)14-3-5-15(20)6-4-14/h2-7,12H,8-11H2,1H3
InChIKeyPTOMLSCVJLRQBH-UHFFFAOYSA-N
XLogP4.00
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]oxane-4-carbonitrile
CID 99151345
5-[(2R)-azetidin-2-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 120841006
1-[5-[4-(4-bromophenyl)oxan-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867821
5-(5-azaspiro[2.4]heptan-2-yl)-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole;hydrochloride
CID 120840978
3-(6-methoxy-3-pyridinyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840977
1-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 119948388
3-(6-methoxy-3-pyridinyl)-5-[(2R,3R)-2-phenyloxan-3-yl]-1,2,4-oxadiazole
CID 129402676
3-(6-methoxy-3-pyridinyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948377
5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxamide
CID 154741779
[6-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone
CID 127995920
5-bromo-2-methoxypyridine
CID 2734895
1-[4-(6-methoxy-3-pyridinyl)phenyl]cyclopropan-1-amine
CID 121277753

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole (CID 86962939) is 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C3(c4ccc(Br)cc4)CCOCC3)n2)cn1.
What is the InChIKey of 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is PTOMLSCVJLRQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-24-16-7-2-13(12-21-16)17-22-18(26-23-17)19(8-10-25-11-9-19)14-3-5-15(20)6-4-14/h2-7,12H,8-11H2,1H3.
What are the key properties of 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole?
5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 416.28 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)oxan-4-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86962939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).