(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one

C21H24N2O2S — CID 8966496

IUPAC(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/Sc2ccccc2)CC1
InChIInChI=1S/C21H24N2O2S/c1-2-25-20-11-7-6-10-19(20)22-13-15-23(16-14-22)21(24)12-17-26-18-8-4-3-5-9-18/h3-12,17H,2,13-16H2,1H3/b17-12+
InChIKeyHGNWSMLAWWIGPC-SFQUDFHCSA-N
MW368.50 g/mol
LogP4.04
Rot. Bonds6

About (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one

(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one (PubChem CID 8966496) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
PubChem CID8966496
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)/C=C/Sc2ccccc2)CC1
InChIInChI=1S/C21H24N2O2S/c1-2-25-20-11-7-6-10-19(20)22-13-15-23(16-14-22)21(24)12-17-26-18-8-4-3-5-9-18/h3-12,17H,2,13-16H2,1H3/b17-12+
InChIKeyHGNWSMLAWWIGPC-SFQUDFHCSA-N
XLogP4.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 5105018
(E)-3-(2-bromophenyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9415392
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 40783173
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8966449
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95133049
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
4-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 39722655

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one (CID 8966496) is (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one is CCOc1ccccc1N1CCN(C(=O)/C=C/Sc2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The InChIKey is HGNWSMLAWWIGPC-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-2-25-20-11-7-6-10-19(20)22-13-15-23(16-14-22)21(24)12-17-26-18-8-4-3-5-9-18/h3-12,17H,2,13-16H2,1H3/b17-12+.
What are the key properties of (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one?
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one has a molecular weight of 368.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 8966496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).