2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone

C19H19N3O2S — CID 1094264

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19N3O2S/c23-18(14-25-19-20-16-8-4-5-9-17(16)24-19)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyIZFJTKJBYKDRBX-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.27
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1094264) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1094264
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H19N3O2S/c23-18(14-25-19-20-16-8-4-5-9-17(16)24-19)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyIZFJTKJBYKDRBX-UHFFFAOYSA-N
XLogP3.27
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 27874426
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79404054
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814506
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46607984
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
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1008010
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106999
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25495575

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 1094264) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nc2ccccc2o1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is IZFJTKJBYKDRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-18(14-25-19-20-16-8-4-5-9-17(16)24-19)22-12-10-21(11-13-22)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 353.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1094264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).