2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

C22H23N3O2S — CID 27874426

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2S/c26-21(17-28-22-23-19-10-4-5-11-20(19)27-22)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/b9-6+
InChIKeyZLCMGAYAKCLSJN-RMKNXTFCSA-N
MW393.51 g/mol
LogP3.78
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 27874426) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
PubChem CID27874426
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2S/c26-21(17-28-22-23-19-10-4-5-11-20(19)27-22)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/b9-6+
InChIKeyZLCMGAYAKCLSJN-RMKNXTFCSA-N
XLogP3.78
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 17446651
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560962
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
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-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (CID 27874426) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
The InChIKey is ZLCMGAYAKCLSJN-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H23N3O2S/c26-21(17-28-22-23-19-10-4-5-11-20(19)27-22)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11H,12-17H2/b9-6+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 393.51 g/mol, XLogP of 3.78, 6 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 27874426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).