(2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone

C16H18BrN3O3 — CID 121098421

IUPAC(2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC(c3nc(C(C)C)no3)C2)c1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)14-18-15(23-19-14)10-7-20(8-10)16(21)12-6-11(22-3)4-5-13(12)17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyZYERVXYBXQIPRT-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.20
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone (PubChem CID 121098421) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
PubChem CID121098421
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name(2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CC(c3nc(C(C)C)no3)C2)c1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)14-18-15(23-19-14)10-7-20(8-10)16(21)12-6-11(22-3)4-5-13(12)17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyZYERVXYBXQIPRT-UHFFFAOYSA-N
XLogP3.20
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 121098540
(2-methoxy-3-pyridinyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098437
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(5-methoxy-1H-indol-2-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91794700
N-[2-(4-methoxyphenyl)ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121098803
(3,4-dimethylphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098468
[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121098510
1,2-oxazol-5-yl-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098383
(3-methylphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098465
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
1-[1-(2-bromo-5-methoxybenzoyl)azetidin-3-yl]pyrrolidine-2,5-dione
CID 91625264
[2-(1-aminoethyl)morpholin-4-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81484079

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone (CID 121098421) is (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CC(c3nc(C(C)C)no3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone?
The InChIKey is ZYERVXYBXQIPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-9(2)14-18-15(23-19-14)10-7-20(8-10)16(21)12-6-11(22-3)4-5-13(12)17/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone has a molecular weight of 380.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 121098421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).