3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C23H25N3OS — CID 2104299

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H25N3OS/c27-23(13-12-22-24-20-10-4-5-11-21(20)28-22)26-17-15-25(16-18-26)14-6-9-19-7-2-1-3-8-19/h1-11H,12-18H2/b9-6+
InChIKeyQYZYYQFBBVNZJT-RMKNXTFCSA-N
MW391.54 g/mol
LogP4.09
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 2104299) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID2104299
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H25N3OS/c27-23(13-12-22-24-20-10-4-5-11-21(20)28-22)26-17-15-25(16-18-26)14-6-9-19-7-2-1-3-8-19/h1-11H,12-18H2/b9-6+
InChIKeyQYZYYQFBBVNZJT-RMKNXTFCSA-N
XLogP4.09
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
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1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
3-(1,3-benzothiazol-2-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 17465876
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
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
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 55361542
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 2104299) is 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is QYZYYQFBBVNZJT-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H25N3OS/c27-23(13-12-22-24-20-10-4-5-11-21(20)28-22)26-17-15-25(16-18-26)14-6-9-19-7-2-1-3-8-19/h1-11H,12-18H2/b9-6+.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 391.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 2104299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).