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

C23H28N2O2S — CID 132763457

IUPAC2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2S/c1-19(28-22-12-10-21(27-2)11-13-22)23(26)25-17-15-24(16-18-25)14-6-9-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3/b9-6+
InChIKeyIKHVRDOWXKWNJX-RMKNXTFCSA-N
MW396.56 g/mol
LogP4.03
Rot. Bonds7

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

2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 132763457) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID132763457
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2S/c1-19(28-22-12-10-21(27-2)11-13-22)23(26)25-17-15-24(16-18-25)14-6-9-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3/b9-6+
InChIKeyIKHVRDOWXKWNJX-RMKNXTFCSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 132760012
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
(2S)-2-naphthalen-2-yloxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 92676495
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400
2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 6085432
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
3,5-dimethoxy-N-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]benzamide
CID 2999114
[1-(4-methoxyphenyl)pyrazol-3-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76869145

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 132763457) is 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is COc1ccc(SC(C)C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is IKHVRDOWXKWNJX-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-19(28-22-12-10-21(27-2)11-13-22)23(26)25-17-15-24(16-18-25)14-6-9-20-7-4-3-5-8-20/h3-13,19H,14-18H2,1-2H3/b9-6+.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 396.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 132763457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).