1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone

C15H19BrN2O2S — CID 122249796

IUPAC1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone
SMILESO=C(CSC1CCCC1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C15H19BrN2O2S/c16-13-6-3-7-17-15(13)20-11-8-18(9-11)14(19)10-21-12-4-1-2-5-12/h3,6-7,11-12H,1-2,4-5,8-10H2
InChIKeyCMNOPJFPAPNUGR-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone

1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone (PubChem CID 122249796) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone
PubChem CID122249796
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone
SMILESO=C(CSC1CCCC1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C15H19BrN2O2S/c16-13-6-3-7-17-15(13)20-11-8-18(9-11)14(19)10-21-12-4-1-2-5-12/h3,6-7,11-12H,1-2,4-5,8-10H2
InChIKeyCMNOPJFPAPNUGR-UHFFFAOYSA-N
XLogP3.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 122249966
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one
CID 122249968
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
6-[1-(2-cyclopentylsulfanylacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248602
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122250028
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 122249894
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 122249984
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122249899

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone?
The IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone (CID 122249796) is 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone.
What is the SMILES notation for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone?
The canonical SMILES for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone is O=C(CSC1CCCC1)N1CC(Oc2ncccc2Br)C1.
What is the InChIKey of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone?
The InChIKey is CMNOPJFPAPNUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c16-13-6-3-7-17-15(13)20-11-8-18(9-11)14(19)10-21-12-4-1-2-5-12/h3,6-7,11-12H,1-2,4-5,8-10H2.
What are the key properties of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone?
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone has a molecular weight of 371.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone is sourced from PubChem (CID 122249796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).