2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone

C19H18ClN3O3S — CID 71798913

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H18ClN3O3S/c20-13-5-6-17(21-11-13)25-14-7-9-23(10-8-14)18(24)12-27-19-22-15-3-1-2-4-16(15)26-19/h1-6,11,14H,7-10,12H2
InChIKeyGRJYWARTFCPWJV-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.04
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone (PubChem CID 71798913) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone
PubChem CID71798913
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C19H18ClN3O3S/c20-13-5-6-17(21-11-13)25-14-7-9-23(10-8-14)18(24)12-27-19-22-15-3-1-2-4-16(15)26-19/h1-6,11,14H,7-10,12H2
InChIKeyGRJYWARTFCPWJV-UHFFFAOYSA-N
XLogP4.04
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]ethanone
CID 71798697
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]ethanone
CID 122259243
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587773
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
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-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 9006320
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
1-[4-(1,3-benzoxazol-2-yloxy)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 91625072
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 17460219
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 27874426

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone (CID 71798913) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCC(Oc2ccc(Cl)cn2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
The InChIKey is GRJYWARTFCPWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c20-13-5-6-17(21-11-13)25-14-7-9-23(10-8-14)18(24)12-27-19-22-15-3-1-2-4-16(15)26-19/h1-6,11,14H,7-10,12H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone has a molecular weight of 403.89 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 71798913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).