2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone

C18H17ClN4O3S — CID 122259243

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C18H17ClN4O3S/c19-12-8-20-17(21-9-12)25-13-4-3-7-23(10-13)16(24)11-27-18-22-14-5-1-2-6-15(14)26-18/h1-2,5-6,8-9,13H,3-4,7,10-11H2
InChIKeyFNNQKABNKOCCHV-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.43
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone (PubChem CID 122259243) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
PubChem CID122259243
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCCC(Oc2ncc(Cl)cn2)C1
InChIInChI=1S/C18H17ClN4O3S/c19-12-8-20-17(21-9-12)25-13-4-3-7-23(10-13)16(24)11-27-18-22-14-5-1-2-6-15(14)26-18/h1-2,5-6,8-9,13H,3-4,7,10-11H2
InChIKeyFNNQKABNKOCCHV-UHFFFAOYSA-N
XLogP3.43
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 71798913
1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-indol-1-ylethanone
CID 122259233
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006318
1-[2-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]-3-phenylimidazolidin-2-one
CID 121018069
3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122259293
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3S)-3-(4-fluorophenyl)azepan-1-yl]ethanone
CID 99873258
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 122259400

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone (CID 122259243) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCCC(Oc2ncc(Cl)cn2)C1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone?
The InChIKey is FNNQKABNKOCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-12-8-20-17(21-9-12)25-13-4-3-7-23(10-13)16(24)11-27-18-22-14-5-1-2-6-15(14)26-18/h1-2,5-6,8-9,13H,3-4,7,10-11H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone has a molecular weight of 404.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 122259243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).